# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T10:55:42+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'ACS Combinatorial Science') AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"4501438","10.7281","0.0012","11.1802","0.0015","14.3213","0.0019","101.425","0.001","102.836","0.001","112.312","0.002","1471.5","0.3","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C15 H15 N3 O S -","- C15 H15 N3 O S -","- C60 H60 N12 O4 S4 -","4","2","","Zhuang, Qi-Ya; Wang, Xiang; Gao, Yuan; Shi, Feng; Jiang, Bo; Tu, Shu-Jiang","Diversity-oriented synthesis of spiro-substituted 1,3-thiazine library via a one-pot, two-step, three-component reaction.","ACS combinatorial science","2011","13","1","84","88","10.1021/co100034v","","","0.71073","MoKα","","0.106","0.0476","","","0.0844","0.094","","","","","","1.027","","","","has coordinates,has disorder","179545","2020-10-21","18:00:00",""
"4501439","6.4434","0.0006","11.249","0.0012","11.3527","0.0014","115.042","0.002","104.481","0.001","94.405","0.001","706.01","0.13","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C15 H15 N3 O S -","- C15 H15 N3 O S -","- C30 H30 N6 O2 S2 -","2","1","","Zhuang, Qi-Ya; Wang, Xiang; Gao, Yuan; Shi, Feng; Jiang, Bo; Tu, Shu-Jiang","Diversity-oriented synthesis of spiro-substituted 1,3-thiazine library via a one-pot, two-step, three-component reaction.","ACS combinatorial science","2011","13","1","84","88","10.1021/co100034v","","","0.71073","MoKα","","0.079","0.0518","","","0.1226","0.1358","","","","","","1.029","","","","has coordinates","179545","2020-10-21","18:00:00",""
"4501440","17.5878","0.0016","10.5568","0.001","16.1787","0.0015","90","","97.404","0.002","90","","2978.9","0.5","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C18 H15 Cl N2 -","- C18 H15 Cl N2 -","- C144 H120 Cl8 N16 -","8","1","","Liu, Guannan; Zhou, Yu; Lin, Daizong; Wang, Jinfang; Zhang, Lei; Jiang, Hualiang; Liu, Hong","Synthesis of Pyrrolo[1,2-a]quinoxalines via gold(I)-mediated cascade reactions.","ACS combinatorial science","2011","13","3","209","213","10.1021/co1000844","","","0.71073","MoKα","","0.0567","0.0465","","","0.1225","0.1292","","","","","","1.044","","","","has coordinates","179545","2020-10-21","18:00:00",""
"4501441","7.632","0.0004","18.751","0.0009","11.424","0.0005","90","","97.479","0.001","90","","1620.95","0.14","294","2","294","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Ethyl 6-(5-fluoro-2-methyl-2,3-dihydrobenzofuran-7-yl)-2-methylnicotinate","","- C18 H18 F N O3 -","- C18 H18 F N O3 -","- C72 H72 F4 N4 O12 -","4","1","","Kantevari, Srinivas; Patpi, Santhosh Reddy; Addla, Dinesh; Putapatri, Siddamal Reddy; Sridhar, Balasubramanian; Yogeeswari, Perumal; Sriram, Dharmarajan","Facile diversity-oriented synthesis and antitubercular evaluation of novel aryl and heteroaryl tethered pyridines and dihydro-6H-quinolin-5-ones derived via variants of the Bohlmann-Rahtz Reaction.","ACS combinatorial science","2011","13","4","427","435","10.1021/co2000604","","","0.71073","MoKα","","0.0812","0.0723","","","0.2123","0.2225","","","","","","1.047","","","","has coordinates,has disorder","179545","2020-10-21","18:00:00",""
"4501442","6.1224","0.0006","13.5559","0.0013","17.1158","0.0016","90","","94.031","0.002","90","","1417","0.2","294","2","294","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","2-(5-chlorothiophen-2-yl)-6,6-dimethyl-7,8-dihydroquinolin-5(6H)-one","","- C15 H14 Cl N O S -","- C15 H14 Cl N O S -","- C60 H56 Cl4 N4 O4 S4 -","4","1","","Kantevari, Srinivas; Patpi, Santhosh Reddy; Addla, Dinesh; Putapatri, Siddamal Reddy; Sridhar, Balasubramanian; Yogeeswari, Perumal; Sriram, Dharmarajan","Facile diversity-oriented synthesis and antitubercular evaluation of novel aryl and heteroaryl tethered pyridines and dihydro-6H-quinolin-5-ones derived via variants of the Bohlmann-Rahtz Reaction.","ACS combinatorial science","2011","13","4","427","435","10.1021/co2000604","","","0.71073","MoKα","","0.0668","0.0595","","","0.1265","0.1304","","","","","","1.245","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4501443","8.3406","0.0009","6.4842","0.0007","28.312","0.003","90","","98.158","0.002","90","","1515.7","0.3","294","2","294","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","6,6-bis(hydroxymethyl)-2-p-tolyl-7,8-dihydroquinolin-5(6H)-one","","- C18 H19 N O3 -","- C18 H19 N O3 -","- C72 H76 N4 O12 -","4","1","","Kantevari, Srinivas; Patpi, Santhosh Reddy; Addla, Dinesh; Putapatri, Siddamal Reddy; Sridhar, Balasubramanian; Yogeeswari, Perumal; Sriram, Dharmarajan","Facile diversity-oriented synthesis and antitubercular evaluation of novel aryl and heteroaryl tethered pyridines and dihydro-6H-quinolin-5-ones derived via variants of the Bohlmann-Rahtz Reaction.","ACS combinatorial science","2011","13","4","427","435","10.1021/co2000604","","","0.71073","MoKα","","0.1013","0.0751","","","0.1385","0.1492","","","","","","1.169","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4501444","24.984","0.002","7.5435","0.0006","13.9681","0.0011","90","","90","","90","","2632.5","0.4","294","2","294","2","","","","","","","","5","P n a 21","P 2c -2n","33","","3-Dimethylamino-1-(5-fluoro-2-methyl-2,3-dihydrobenzofuran-7-yl)propenone","","- C14 H16 F N O2 -","- C14 H16 F N O2 -","- C112 H128 F8 N8 O16 -","8","2","","Kantevari, Srinivas; Patpi, Santhosh Reddy; Addla, Dinesh; Putapatri, Siddamal Reddy; Sridhar, Balasubramanian; Yogeeswari, Perumal; Sriram, Dharmarajan","Facile diversity-oriented synthesis and antitubercular evaluation of novel aryl and heteroaryl tethered pyridines and dihydro-6H-quinolin-5-ones derived via variants of the Bohlmann-Rahtz Reaction.","ACS combinatorial science","2011","13","4","427","435","10.1021/co2000604","","","0.71073","MoKα","","0.0418","0.0376","","","0.1007","0.1043","","","","","","1.06","","","","has coordinates,has disorder","179545","2020-10-21","18:00:00",""
"4501445","11.89","0.002","17.956","0.004","12.679","0.003","90","","113.643","0.004","90","","2479.7","0.9","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 F N O3 -","- C32 H24 F N O3 -","- C128 H96 F4 N4 O12 -","4","1","","Aggarwal, Trapti; Imam, Maryam; Kaushik, Naveen K.; Chauhan, Virander S.; Verma, Akhilesh K.","Pyrano[4,3-b]quinolines library generation via iodocyclization and palladium-catalyzed coupling reactions.","ACS combinatorial science","2011","13","5","530","536","10.1021/co200100z","","","0.71073","MoKα","","0.1605","0.0932","","","0.2091","0.2352","","","","","","1.056","","","","has coordinates","179545","2020-10-21","18:00:00",""
"4501446","22.9061","0.0019","22.9061","0.0019","14.7776","0.0013","90","","90","","90","","7753.7","1.1","298","2","298","2","","","","","","","","5","I 41/a :2","-I 4ad","88","","","","- C22 H16 Cl N3 O -","- C22 H16 Cl N3 O -","- C352 H256 Cl16 N48 O16 -","16","1","","Wang, Shu-Liang; Ding, Jie; Jiang, Bo; Gao, Yuan; Tu, Shu-Jiang","Microwave-assisted solvent-dependent reaction: chemoselective synthesis of quinoxalin-2(1H)-ones, benzo[d]imidazoles and dipeptides.","ACS combinatorial science","2011","13","5","572","577","10.1021/co2001247","","","0.71073","MoKα","","0.153","0.0491","","","0.0718","0.0853","","","","","","0.952","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4505627","8.3881","0.0016","11.532","0.002","18.652","0.003","90","","97.916","0.001","90","","1787","0.5","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 F N2 O5 -","- C19 H17 F N2 O5 -","- C76 H68 F4 N8 O20 -","4","1","","Tan, Darlene Q.; Atherton, Amy L.; Smith, Austin J.; Soldi, Cristian; Hurley, Katherine A.; Fettinger, James C.; Shaw, Jared T.","Synthesis of a γ-Lactam Library via Formal Cycloaddition of Imines and Substituted Succinic Anhydrides.","ACS combinatorial science","2012","14","3","218","223","10.1021/co2001873","","","1.54178","CuKα","","0.035","0.0349","","","0.0883","0.0884","","","","","","1.061","","","","has coordinates","179591","2020-10-21","18:00:00",""
"4505628","13.4864","0.0013","20.1959","0.0019","16.1652","0.0015","90","","90.179","0.002","90","","4402.9","0.7","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H26 F N3 O5 -","- C22 H26 F N3 O5 -","- C176 H208 F8 N24 O40 -","8","2","","Tan, Darlene Q.; Atherton, Amy L.; Smith, Austin J.; Soldi, Cristian; Hurley, Katherine A.; Fettinger, James C.; Shaw, Jared T.","Synthesis of a γ-Lactam Library via Formal Cycloaddition of Imines and Substituted Succinic Anhydrides.","ACS combinatorial science","2012","14","3","218","223","10.1021/co2001873","","","0.71073","MoKα","","0.0462","0.036","","","0.0871","0.0923","","","","","","1.008","","","","has coordinates","179591","2020-10-21","18:00:00",""
"4505629","7.7789","0.0008","13.1511","0.0013","16.1282","0.0016","76.669","0.001","84.6","0.001","77.944","0.001","1568.2","0.3","90","2","90","2","","","","","","","","5","P -1","-P 1","2","","","","- C29 H26.33 Cl3.67 N4 O9 -","- C29 H26.33 Cl3.67 N4 O9 -","- C58 H52.66 Cl7.34 N8 O18 -","2","1","","Tan, Darlene Q.; Atherton, Amy L.; Smith, Austin J.; Soldi, Cristian; Hurley, Katherine A.; Fettinger, James C.; Shaw, Jared T.","Synthesis of a γ-Lactam Library via Formal Cycloaddition of Imines and Substituted Succinic Anhydrides.","ACS combinatorial science","2012","14","3","218","223","10.1021/co2001873","","","0.71073","MoKα","","0.0424","0.0388","","","0.1094","0.1122","","","","","","1.058","","","","has coordinates,has disorder","179591","2020-10-21","18:00:00",""
"4505630","8.6868","0.0003","12.061","0.0003","16.5857","0.0006","90","","90.843","0.002","90","","1737.52","0.1","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H12 N2 O S4 -","- C16 H12 N2 O S4 -","- C64 H48 N8 O4 S16 -","4","1","","Verma, Rajiv Kumar; Verma, Girijesh Kumar; Shukla, Gaurav; Nagaraju, Anugula; Singh, Maya Shankar","4-Dimethylamino Pyridine-Promoted One-Pot Three-Component Regioselective Synthesis of Highly Functionalized 4H-Thiopyrans via Heteroannulation of β-Oxodithioesters.","ACS combinatorial science","2012","14","3","224","230","10.1021/co200203e","","","0.71073","MoKα","","0.0495","0.0374","","","0.1104","0.1216","","","","","","0.982","","","","has coordinates","179591","2020-10-21","18:00:00",""
"4506575","10.9445","0.0005","17.8505","0.0007","9.2774","0.0004","90","","104.951","0.002","90","","1751.12","0.13","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 N3 O2 -","- C22 H17 N3 O2 -","- C88 H68 N12 O8 -","4","1","","Xu, Zhigang; Ayaz, Muhammad; Cappelli, Alexandra A.; Hulme, Christopher","General One-pot, Two-Step Protocol Accessing a Range of Novel Polycyclic Heterocycles with High Skeletal Diversity.","ACS combinatorial science","2012","14","8","460","464","10.1021/co300046r","","","0.71073","MoKα","","0.0469","0.0364","","","0.09","0.0968","","","","","","1.032","","","","has coordinates","179601","2020-10-21","18:00:00",""
"4506576","13.1973","0.0006","14.8812","0.0007","10.1948","0.0005","90","","110.978","0.003","90","","1869.47","0.16","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C21 H19 F3 N4 O2 -","- C21 H19 F3 N4 O2 -","- C84 H76 F12 N16 O8 -","4","1","","Xu, Zhigang; Ayaz, Muhammad; Cappelli, Alexandra A.; Hulme, Christopher","General One-pot, Two-Step Protocol Accessing a Range of Novel Polycyclic Heterocycles with High Skeletal Diversity.","ACS combinatorial science","2012","14","8","460","464","10.1021/co300046r","","","1.54178","CuKα","","0.0498","0.0368","","","0.0906","0.1003","","","","","","1.034","","","","has coordinates","179601","2020-10-21","18:00:00",""
"4506577","6.1622","0.0006","8.8128","0.0009","29.313","0.003","90","","90","","90","","1591.9","0.3","298","2","298","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C19 H24 O3 -","- C19 H24 O3 -","- C76 H96 O12 -","4","1","","Xue, Wei-Jian; Li, Qi; Gao, Fang-Fang; Zhu, Yan-Ping; Wang, Jun-Gang; Zhang, Wei; Wu, An-Xin","Diversity-Oriented Synthesis of Chromenes via Metal-Free Domino Reactions from Ketones and Phenols.","ACS combinatorial science","2012","14","8","478","483","10.1021/co3000506","","","0.71073","MoKα","","0.0606","0.0534","","","0.1252","0.1292","","","","","","1.095","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4506578","22.398","0.003","15.1572","0.0017","23.824","0.003","90","","90","","90","","8088","1.7","200","2","200","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C15 H20 O3 -","- C15 H20 O3 -","- C360 H480 O72 -","24","3","","Xue, Wei-Jian; Li, Qi; Gao, Fang-Fang; Zhu, Yan-Ping; Wang, Jun-Gang; Zhang, Wei; Wu, An-Xin","Diversity-Oriented Synthesis of Chromenes via Metal-Free Domino Reactions from Ketones and Phenols.","ACS combinatorial science","2012","14","8","478","483","10.1021/co3000506","","","0.71073","MoKα","","0.0791","0.0569","","","0.1651","0.178","","","","","","1.077","","","","has coordinates,has disorder","179601","2020-10-21","18:00:00",""
"4506579","6.801","0.01","8.232","0.012","28.08","0.04","95.03","0.02","90.61","0.02","91.551","0.019","1565","4","296","2","296","2","","","","","","","","4","P 1","P 1","1","","","","- C23 H18 Cl2 O3 -","- C23 H18 Cl2 O3 -","- C46 H36 Cl4 O6 -","2","2","","Xue, Wei-Jian; Li, Qi; Gao, Fang-Fang; Zhu, Yan-Ping; Wang, Jun-Gang; Zhang, Wei; Wu, An-Xin","Diversity-Oriented Synthesis of Chromenes via Metal-Free Domino Reactions from Ketones and Phenols.","ACS combinatorial science","2012","14","8","478","483","10.1021/co3000506","","","0.71073","MoKα","","0.1714","0.1574","","","0.3464","0.3702","","","","","","1.363","","","","has coordinates","179601","2020-10-21","18:00:00",""
"4506580","8.9227","0.0018","14.534","0.003","15.883","0.003","90","","92.475","0.003","90","","2057.8","0.7","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C23 H28 O6 -","- C23 H28 O6 -","- C92 H112 O24 -","4","1","","Xue, Wei-Jian; Li, Qi; Gao, Fang-Fang; Zhu, Yan-Ping; Wang, Jun-Gang; Zhang, Wei; Wu, An-Xin","Diversity-Oriented Synthesis of Chromenes via Metal-Free Domino Reactions from Ketones and Phenols.","ACS combinatorial science","2012","14","8","478","483","10.1021/co3000506","","","0.71073","MoKα","","0.0529","0.043","","","0.1271","0.1351","","","","","","1.076","","","","has coordinates","179601","2020-10-21","18:00:00",""
"4506581","8.362","0.002","16.147","0.004","11.767","0.003","90","","96.513","0.004","90","","1578.5","0.7","298","2","298","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C17 H24 O3 -","- C17 H24 O3 -","- C68 H96 O12 -","4","1","","Xue, Wei-Jian; Li, Qi; Gao, Fang-Fang; Zhu, Yan-Ping; Wang, Jun-Gang; Zhang, Wei; Wu, An-Xin","Diversity-Oriented Synthesis of Chromenes via Metal-Free Domino Reactions from Ketones and Phenols.","ACS combinatorial science","2012","14","8","478","483","10.1021/co3000506","","","0.71073","MoKα","","0.0739","0.063","","","0.2021","0.2112","","","","","","1.094","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4507134","5.6996","0.0006","12.8774","0.0013","18.4471","0.0018","90","","90","","90","","1353.9","0.2","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C14 H16 Br N O3 -","- C14 H16 Br N O3 -","- C56 H64 Br4 N4 O12 -","4","1","","Gerard, Baudouin; O'Shea, Morgan Welzel; Donckele, Etienne; Kesavan, Sarathy; Akella, Lakshmi B.; Xu, Hao; Jacobsen, Eric N.; Marcaurelle, Lisa A.","Application of a catalytic asymmetric Povarov reaction using chiral ureas to the synthesis of a tetrahydroquinoline library.","ACS combinatorial science","2012","14","11","621","630","10.1021/co300098v","","","0.71073","MoKα","","0.027","0.0236","","","0.0587","0.06","","","","","","1.068","","","","has coordinates","179607","2020-10-21","18:00:00",""
"4507419","9.2552","0.0008","10.3088","0.0009","20.2933","0.0019","90","","90","","90","","1936.2","0.3","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","compound 5c","anti-12-Hydroxy-4-tert-butyl-6-methyl-10,11-benzo-5,16-dioxa-3,9- diazatetracyclo[11.2.1.0^1,9^.0^3,7^]hexadeca-10,14-diene-2,8-dione","","- C21 H24 N2 O5 -","- C21 H24 N2 O5 -","- C84 H96 N8 O20 -","4","1","","Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G.","Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines.","ACS Combinatorial Science","2013","15","1","73","","10.1021/co3001296","","","0.71073","MoKα","","0.0568","0.0506","","","0.1435","0.1509","","","","","","1.039","","","","has coordinates","179610","2020-10-21","18:00:00",""
"4507420","7.4316","0.0003","22.6244","0.0009","10.7533","0.0004","90","","90","","90","","1808.01","0.12","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","compound 5d","anti-12-Hydroxy-4-phenyl-10,11-benzo-5,16-dioxa-3,9- diazatetracyclo[11.2.1.0^1,9^.0^3,7^]hexadeca-10,14-diene-2,8-dione","","- C22 H19 N2 O5 -","- C22 H18 N2 O5 -","- C88 H72 N8 O20 -","4","1","","Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G.","Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines.","ACS Combinatorial Science","2013","15","1","73","","10.1021/co3001296","","","0.71073","MoKα","","0.1223","0.1096","","","0.1631","0.1692","","","","","","1.226","","","","has coordinates","179610","2020-10-21","18:00:00",""
"4507421","7.9958","0.0002","10.2771","0.0002","22.7057","0.0005","90","","90","","90","","1865.81","0.07","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Compound 5e","anti-12-Hydroxy-4-tert-butyl-10,11-benzo-16-oxa-5-thia-3,9- diazatetracyclo[11.2.1.0^1,9^.0^3,7^]hexadeca-10,14-diene-2,8-dione","","- C20 H23 N2 O4 S -","- C20 H22 N2 O4 S -","- C80 H88 N8 O16 S4 -","4","1","","Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G.","Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines.","ACS Combinatorial Science","2013","15","1","73","","10.1021/co3001296","","","0.71073","MoKα","","0.0281","0.0277","","","0.082","0.0834","","","","","","0.618","","","","has coordinates","179610","2020-10-21","18:00:00",""
"4507422","5.373","0.0009","9.8442","0.0016","13.799","0.002","72.286","0.008","89.897","0.008","89.973","0.008","695.26","0.19","296","2","296","2","","","","","","","","4","P 1","P 1","1","compound 5a","anti-12-Hydroxy-10,11-benzo-5,16-dioxa-3,9- diazatetracyclo[11.2.1.0^1,9^.0^3,7^]hexadeca-10,14-diene-2,8-dione","","- C16 H14 N2 O5 -","- C16 H14 N2 O5 -","- C32 H28 N4 O10 -","2","2","","Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G.","Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines.","ACS Combinatorial Science","2013","15","1","73","","10.1021/co3001296","","","0.71073","MoKα","","0.0548","0.0379","","","0.1252","0.1395","","","","","","0.604","","","","has coordinates","179610","2020-10-21","18:00:00",""
"4507423","7.2733","0.0002","11.3442","0.0004","22.914","0.0007","90","","90","","90","","1890.63","0.1","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Compound 7d","syn-4-Hydroxy-12-phenyl-2,3-benzo-8,13-dioxa-1,11-diazatetracyclo [7.7.01,9.0^5,9^.0^11,15^]hexadeca-2,6-diene-10,16-dione","","- C22 H18 N2 O5 -","- C22 H18 N2 O5 -","- C88 H72 N8 O20 -","4","1","","Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G.","Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines.","ACS Combinatorial Science","2013","15","1","73","","10.1021/co3001296","","","0.71073","MoKα","","0.0637","0.0449","","","0.1073","0.1173","","","","","","1.03","","","","has coordinates","179610","2020-10-21","18:00:00",""
"4507424","8.9205","0.0002","12.2652","0.0003","15.6666","0.0004","90","","90","","90","","1714.11","0.07","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Compound 8b","anti-1-Hydroxy-5,10-dioxa-8,14-diaza-11-methyl- hexacyclo[13.6.1.0^2,6^.0^6,14^.0^8,12^.0^19,22^]doeicos- 3,15,17,19(22)-tetraene-7,13-dione","","- C19 H17 N2 O5 -","- C19 H18 N2 O5 -","- C76 H72 N8 O20 -","4","1","","Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G.","Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines.","ACS Combinatorial Science","2013","15","1","73","","10.1021/co3001296","","","0.71073","MoKα","","0.045","0.0449","","","0.184","0.1846","","","","","","0.885","","","","has coordinates","179610","2020-10-21","18:00:00",""
"4507425","8.4613","0.0001","11.7986","0.0002","17.321","0.0003","90","","90","","90","","1729.18","0.05","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Compound 10b","syn-1-Hydroxy-10-methyl-9,23-dioxa-7,13-diazahexacyclo [12.7.1.1.0^5,13^.0^7,11^.0^18,22^]trieicos-3,14,16,18(22)-tetraene-6,12-dione","","- C20 H20 N2 O5 -","- C20 H20 N2 O5 -","- C80 H80 N8 O20 -","4","1","","Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G.","Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines.","ACS Combinatorial Science","2013","15","1","73","","10.1021/co3001296","","","0.71073","MoKα","","0.0268","0.0264","","","0.0746","0.0754","","","","","","0.933","","","","has coordinates","179610","2020-10-21","18:00:00",""
"4507426","7.1189","0.0001","7.5252","0.0001","8.242","0.0001","104.816","0.001","115.534","0.001","96.832","0.001","371.632","0.01","296","2","296","2","","","","","","","","4","P 1","P 1","1","Compound 1c","(2R,4S,5R)-2-tert-Butyl-3-(furan-2-carbonyl)-5- methyloxazolidine-4-carboxylic acid","","- C14 H19 N O5 -","- C14 H19 N O5 -","- C14 H19 N O5 -","1","1","","Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G.","Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines.","ACS Combinatorial Science","2013","15","1","73","","10.1021/co3001296","","","0.71073","MoKα","","0.0348","0.0347","","","0.0915","0.092","","","","","","0.99","","","","has coordinates","179610","2020-10-21","18:00:00",""
"4507427","8.8621","0.0004","9.5987","0.0004","20.0726","0.0008","90","","90","","90","","1707.47","0.13","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","syn-1-Hydroxy-9-thia-23-oxa-7,13-diaza- hexacyclo[12.7.1.12,5.05,13.07,11.018,22]trieicos- 3,14,16,18(22)-tetraene-6,12-dione","compound 10f","","- C19 H18 N2 O4 S -","- C18.993 H18 N2 O4 S -","- C75.972 H72 N8 O16 S4 -","4","1","","Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G.","Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines.","ACS Combinatorial Science","2013","15","1","73","","10.1021/co3001296","","","0.71073","MoKα","","0.0312","0.0307","","","0.0814","0.0825","","","","","","1.014","","","","has coordinates","179610","2020-10-21","18:00:00",""
"4507428","7.942","0.005","9.763","0.007","12.245","0.009","93.077","0.011","95.394","0.011","108.561","0.012","892.6","1.1","298","2","298","2","","","","","","","","6","P -1","-P 1","2","","","","- C20 H13 Cl N2 O3 S -","- C20 H13 Cl N2 O3 S -","- C40 H26 Cl2 N4 O6 S2 -","2","1","","Zhao, Yongmei; Dai, Qiaoling; Chen, Zhi; Zhang, Qihui; Bai, Yongcheng; Ma, Chen","One Pot Regioselective Synthesis of a Small Library of Dibenzo[b,f][1,4]thiazepin-11(10H)-ones via Smiles Rearrangement.","ACS combinatorial science","2013","15","2","130","134","10.1021/co300139s","","","0.71073","MoKα","","0.0708","0.0478","","","0.1374","0.1539","","","","","","1.05","","","","has coordinates","179610","2020-10-21","18:00:00",""
"4507429","28.65","0.002","10.0714","0.0012","19.8284","0.0017","90","","114.854","0.002","90","","5191.5","0.8","298","2","298","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C32 H30 N2 O2 -","- C32 H30 N2 O2 -","- C256 H240 N16 O16 -","8","1","","Fu, Li-Ping; Shi, Qing-Qing; Shi, Yu; Jiang, Bo; Tu, Shu-Jiang","Three-Component Domino Reactions for Regioselective Formation of Bis-indole Derivatives.","ACS combinatorial science","2013","15","2","135","140","10.1021/co3001428","","","0.71073","MoKα","","0.1218","0.0471","","","0.0647","0.074","","","","","","0.987","","","","has coordinates","179610","2020-10-21","18:00:00",""
"4507430","13.3429","0.0014","22.031","0.002","10.8285","0.001","90","","112.944","0.001","90","","2931.3","0.5","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C37 H31 F N2 O -","- C37 H31 F N2 O -","- C148 H124 F4 N8 O4 -","4","1","","Fu, Li-Ping; Shi, Qing-Qing; Shi, Yu; Jiang, Bo; Tu, Shu-Jiang","Three-Component Domino Reactions for Regioselective Formation of Bis-indole Derivatives.","ACS combinatorial science","2013","15","2","135","140","10.1021/co3001428","","","0.71073","MoKα","","0.1555","0.057","","","0.0748","0.0856","","","","","","0.993","","","","has coordinates","179610","2020-10-21","18:00:00",""
"4507766","7.663","0.002","8.714","0.003","28.376","0.009","90","","93.862","0.005","90","","1890.5","1","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C20 H17 F3 N2 O3 -","- C20 H17 F3 N2 O3 -","- C80 H68 F12 N8 O12 -","4","1","","Lv, Longyun; Zheng, Sichao; Cai, Xiaotie; Chen, Zhipeng; Zhu, Qiuhua; Liu, Shuwen","Development of four-component synthesis of tetra- and pentasubstituted polyfunctional dihydropyrroles: free permutation and combination of aromatic and aliphatic amines.","ACS combinatorial science","2013","15","4","183","192","10.1021/co300148c","","","0.71073","MoKα","","0.1808","0.0792","","","0.1854","0.2424","","","","","","1.089","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4507878","9.037","0.003","19.075","0.005","13.32","0.004","90","","98.377","0.005","90","","2271.6","1.2","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C27 H27 N O4 -","- C27 H27 N O4 -","- C108 H108 N4 O16 -","4","1","","Mehta, Saurabh; Waldo, Jesse P.; Neuenswander, Benjamin; Lushington, Gerald H.; Larock, Richard C.","Solution-Phase Parallel Synthesis of a Multisubstituted Cyclic Imidate Library","ACS Combinatorial Science","2013","15","5","247","","10.1021/co3001605","","","0.71073","MoKα","","0.0741","0.0488","","","0.1141","0.1278","","","","","","1.086","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4507879","11.5599","0.0011","11.5774","0.0012","11.8719","0.0012","87.024","0.007","84.869","0.007","60.309","0.006","1374.7","0.3","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C28 H33 N5 O5 -","- C28 H33 N5 O5 -","- C56 H66 N10 O10 -","2","1","","Li, Chao; Mu, Xing-Ye; Li, Yu-Ling; Liu, Yun; Wang, Xiang-Shan","Combinatorial Synthesis of Fused Tetracyclic Heterocycles Containing [1,6]Naphthyridine Derivatives under Catalyst Free Conditions","ACS Combinatorial Science","2013","15","5","267","","10.1021/co400020w","","","0.71073","MoKα","","0.088","0.0517","","","0.1354","0.156","","","","","","1.02","","","","has coordinates","179614","2020-10-21","18:00:00",""
"4507880","10.7946","0.0003","11.2049","0.0004","12.5004","0.0004","94.181","0.002","97.556","0.002","112.765","0.002","1369.33","0.08","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C28 H31 N5 O6 -","- C28 H31 N5 O6 -","- C56 H62 N10 O12 -","2","1","","Li, Chao; Mu, Xing-Ye; Li, Yu-Ling; Liu, Yun; Wang, Xiang-Shan","Combinatorial Synthesis of Fused Tetracyclic Heterocycles Containing [1,6]Naphthyridine Derivatives under Catalyst Free Conditions","ACS Combinatorial Science","2013","15","5","267","","10.1021/co400020w","","","0.71073","MoKα","","0.1166","0.0614","","","0.1467","0.1735","","","","","","1.009","","","","has coordinates","179614","2020-10-21","18:00:00",""
"4508107","8.7517","0.0054","13.6019","0.0083","14.2104","0.0085","103.154","0.01","107.059","0.01","92.307","0.01","1564.3","1.7","110","2","110","2","","","","","","","synthesis as described","3","P -1","-P 1","2","","","","- C19 H16 N4 -","- C19 H16 N4 -","- C76 H64 N16 -","4","2","","Val, Cristina; Crespo, Abel; Yaziji, Vicente; Coelho, Alberto; Azuaje, Jhonny; El Maatougui, Abdelaziz; Carbajales, Carlos; Sotelo, Eddy","Three-Component Assembly of Structurally Diverse 2-Aminopyrimidine-5-carbonitriles","ACS Combinatorial Science","2013","15","7","370","","10.1021/co4000503","","x-ray","0.7107","MoKα","","0.095","0.059","","","0.1487","0.1747","","","","","","0.973","","","","has coordinates","179617","2020-10-21","18:00:00",""
"4508108","13.2429","0.001","15.8911","0.0011","22.1933","0.0015","90","","90","","90","","4670.5","0.6","176","2","176","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C27.5 H33 N3 O3 -","- C25 H27 N3 O3 -","- C200 H216 N24 O24 -","8","2","","Granger, Brett A.; Wang, Zhiqian; Kaneda, Kyosuke; Fang, Zhenglai; Martin, Stephen F.","Multicomponent Assembly Processes for the Synthesis of DiverseYohimbineandCorynantheAlkaloid Analogues","ACS Combinatorial Science","2013","15","7","379","","10.1021/co400055b","","","0.71075","MoKα","","0.1113","0.0721","","","0.1599","0.1709","","","","","","1.204","","","","has coordinates","179617","2020-10-21","18:00:00",""
"4508354","6.3864","0.0013","14.638","0.003","16.774","0.003","90","","97.37","0.03","90","","1555.1","0.5","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C20 H14 Cl N2 -","- C20 H14 Cl N2 -","- C80 H56 Cl4 N8 -","4","1","","Yang, Kai; Xiang, Jinbao; Bao, Guochen; Dang, Qun; Bai, Xu","Synthesis of Highly Substituted 4H-Pyrido[1,2-a]pyrimidines via a One-Pot Three-Component Condensation Reaction.","ACS combinatorial science","2013","15","9","519","524","10.1021/co400086u","","","0.71073","MoKα","","0.1006","0.0827","","","0.2172","0.2296","","","","","","1.093","","","","has coordinates","179619","2020-10-21","18:00:00",""
"4508359","4.65","0.004","13.822","0.011","21.585","0.017","90","","90","","90","","1387","2","120","","120","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C11 H12 N2 O3 S3 -","- C11 H12 N2 O3 S3 -","- C44 H48 N8 O12 S12 -","4","1","","Shestopalov, Anatoliy M.; Larionova, Natalia A.; Fedorov, Alexander E.; Rodinovskaya, Lyudmila A.; Mortikov, Valery Yu.; Zubarev, Andrey A.; Bushmarinov, Ivan S.","Synthesis of Isomeric Isothiazolo[4′,3′:4,5]- and Isothiazolo[4′,5′:4,5]thieno[3,2-b]pyrano[2,3-d]pyridines by Combination of Domino Reactions","ACS Combinatorial Science","2013","15","10","541","","10.1021/co400066y","","","0.71073","MoKα","","0.141","0.059","","","0.0951","0.1193","","","","","","0.968","","","","has coordinates","179619","2020-10-21","18:00:00",""
"4508360","23.16","0.005","4.6826","0.0011","13.811","0.003","90","","99.849","0.016","90","","1475.7","0.6","300","","300","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C11 H12 N2 O3 S3 -","- C11 H12 N2 O3 S3 -","- C44 H48 N8 O12 S12 -","4","1","","Shestopalov, Anatoliy M.; Larionova, Natalia A.; Fedorov, Alexander E.; Rodinovskaya, Lyudmila A.; Mortikov, Valery Yu.; Zubarev, Andrey A.; Bushmarinov, Ivan S.","Synthesis of Isomeric Isothiazolo[4′,3′:4,5]- and Isothiazolo[4′,5′:4,5]thieno[3,2-b]pyrano[2,3-d]pyridines by Combination of Domino Reactions","ACS Combinatorial Science","2013","15","10","541","","10.1021/co400066y","","","1.54178","CuKα","","0.0927","0.0593","","","0.1511","0.171","","","","","","1.017","","","","has coordinates,has disorder","179619","2020-10-21","18:00:00",""
"4508361","8.6381","0.0008","10.9354","0.001","12.3989","0.0012","90","","100.365","0.002","90","","1152.1","0.19","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C25 H30 N4 O2 -","- C25 H30 N4 O2 -","- C50 H60 N8 O4 -","2","1","","Hsiao, Ya-Shan; Narhe, Bharat D.; Chang, Ying-Sheng; Sun, Chung-Ming","One-Pot, Two-Step Synthesis of Imidazo[1,2-a]benzimidazoles via A Multicomponent [4 + 1] Cycloaddition Reaction","ACS Combinatorial Science","2013","15","10","551","","10.1021/co400075z","","","0.71073","MoKα","","0.111","0.0541","","","0.1087","0.1313","","","","","","1.004","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4509850","4.964","0.004","23.85","0.018","10.416","0.008","90","","101.338","0.009","90","","1209.1","1.6","160","2","160","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H11 F O4 -","- C14 H11 F O4 -","- C56 H44 F4 O16 -","4","1","","Yu, Guanping; Kuo, David; Shoham, Menachem; Viswanathan, Rajesh","Combinatorial Synthesis and in Vitro Evaluation of a Biaryl Hydroxyketone Library as Antivirulence Agents against MRSA.","ACS combinatorial science","2014","16","2","85","91","10.1021/co400142t","","","0.71073","MoKα","","0.0799","0.0484","","","0.1147","0.1331","","","","","","1.014","","","","has coordinates","179634","2020-10-21","18:00:00",""
"4509851","26.329","0.006","6.6241","0.0015","7.3619","0.0017","90","","90","","90","","1284","0.5","180","2","180","2","","","","","","","","3","P c a 21","P 2c -2ac","29","","","","- C15 H14 O4 -","- C15 H14 O4 -","- C60 H56 O16 -","4","1","","Yu, Guanping; Kuo, David; Shoham, Menachem; Viswanathan, Rajesh","Combinatorial Synthesis and in Vitro Evaluation of a Biaryl Hydroxyketone Library as Antivirulence Agents against MRSA.","ACS combinatorial science","2014","16","2","85","91","10.1021/co400142t","","","0.71073","MoKα","","0.0464","0.0381","","","0.0923","0.0983","","","","","","1.043","","","","has coordinates","179634","2020-10-21","18:00:00",""
"4510038","10.912","0.002","15.206","0.003","16.341","0.003","90","","95.182","0.006","90","","2700.3","0.9","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C31 H20 Cl2 N2 O3 S -","- C31 H20 Cl2 N2 O3 S -","- C124 H80 Cl8 N8 O12 S4 -","4","1","","Yang, Jin-Ming; Hu, Yu; Li, Qiang; Yu, Fan; Cao, Jian; Fang, Dong; Huang, Zhi-Bin; Shi, Da-Qing","Efficient and regioselective synthesis of novel functionalized dispiropyrrolidines and their cytotoxic activities.","ACS combinatorial science","2014","16","3","139","145","10.1021/co400096c","","","0.7107","MoKα","","0.1131","0.0776","","","0.1671","0.1852","","","","","","1.125","","","","has coordinates","179647","2020-10-21","18:00:00",""
"4510039","7.8331","0.0013","10.443","0.002","16.69","0.003","101.953","0.003","94.064","0.003","111.538","0.004","1226.1","0.4","223","2","223","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H21 N3 O5 -","- C30 H21 N3 O5 -","- C60 H42 N6 O10 -","2","1","","Yang, Jin-Ming; Hu, Yu; Li, Qiang; Yu, Fan; Cao, Jian; Fang, Dong; Huang, Zhi-Bin; Shi, Da-Qing","Efficient and regioselective synthesis of novel functionalized dispiropyrrolidines and their cytotoxic activities.","ACS combinatorial science","2014","16","3","139","145","10.1021/co400096c","","","0.71075","MoKα","","0.0696","0.0452","","","0.1098","0.1228","","","","","","0.905","","","","has coordinates","179647","2020-10-21","18:00:00",""
"4510218","12.4676","0.0015","13.1793","0.0016","13.4844","0.0016","63.668","0.002","76.613","0.002","78.042","0.002","1917.9","0.4","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","","","- C40 H35 Br N6 O7 -","- C40 H35 Br N6 O7 -","- C80 H70 Br2 N12 O14 -","2","1","","Shaabani, Shabnam; Shaabani, Ahmad; Ng, Seik Weng","One-Pot Synthesis of Coumarin-3-carboxamides Containing a Triazole Ring via an Isocyanide-Based Six-Component Reaction.","ACS combinatorial science","2014","16","4","176","183","10.1021/co4001259","","","0.71073","MoKα","","0.1532","0.0643","","","0.1635","0.2038","","","","","","1.016","","","","has coordinates","179649","2020-10-21","18:00:00",""
"4510219","14.2931","0.0009","21.7265","0.0013","14.7749","0.0009","90","","111.905","0.001","90","","4256.9","0.5","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C42 H41 Br N6 O8 S -","- C42 H41 Br N6 O8 S -","- C168 H164 Br4 N24 O32 S4 -","4","1","","Shaabani, Shabnam; Shaabani, Ahmad; Ng, Seik Weng","One-Pot Synthesis of Coumarin-3-carboxamides Containing a Triazole Ring via an Isocyanide-Based Six-Component Reaction.","ACS combinatorial science","2014","16","4","176","183","10.1021/co4001259","","","0.71073","MoKα","","0.0959","0.0552","","","0.1411","0.1632","","","","","","1.029","","","","has coordinates,has disorder","179649","2020-10-21","18:00:00",""
"4510220","14.81","0.0011","9.6105","0.0007","26.577","0.002","90","","104.266","0.001","90","","3666.1","0.5","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C41 H38 Br N5 O5 -","- C41 H38 Br N5 O5 -","- C164 H152 Br4 N20 O20 -","4","1","","Shaabani, Shabnam; Shaabani, Ahmad; Ng, Seik Weng","One-Pot Synthesis of Coumarin-3-carboxamides Containing a Triazole Ring via an Isocyanide-Based Six-Component Reaction.","ACS combinatorial science","2014","16","4","176","183","10.1021/co4001259","","","0.71073","MoKα","","0.1028","0.0505","","","0.1174","0.141","","","","","","1.011","","","","has coordinates,has disorder","179649","2020-10-21","18:00:00",""
"4510221","11.477","0.0012","20.657","0.002","10.078","0.0012","90","","113.922","0.002","90","","2184.1","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C22 H29 N3 O3 -","- C22 H29 N3 O3 -","- C88 H116 N12 O12 -","4","1","","Ma, Guan-Hua; Tu, Xing-Jun; Ning, Yi; Jiang, Bo; Tu, Shu-Jiang","Efficient Domino Strategy for the Synthesis of Polyfunctionalized Benzofuran-4(5H)-ones and Cinnoline-4-carboxamides.","ACS combinatorial science","2014","16","6","281","286","10.1021/co5000097","","","0.71073","MoKα","","0.1911","0.0709","","","0.1405","0.2146","","","","","","1.021","","","","has coordinates,has disorder","179649","2020-10-21","18:00:00",""
"4510270","8.3089","0.0011","16.1429","0.0015","20.651","0.002","90","","100.411","0.002","90","","2724.3","0.5","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C34 H28 N2 O5 -","- C34 H28 N2 O5 -","- C136 H112 N8 O20 -","4","1","","Fu, Lei; Lin, Wei; Hu, Ming-Hua; Liu, Xue-Cheng; Huang, Zhi-Bin; Shi, Da-Qing","Efficient Synthesis of Functionalized Benzo[b][1,8]naphthyridine Derivatives via Three-Component Reaction Catalyzed by l-Proline.","ACS combinatorial science","2014","16","5","238","","10.1021/co4001524","","","1.54178","CuKα","","0.2151","0.0691","","","0.0782","0.1326","","","","","","0.997","","","","has coordinates","179649","2020-10-21","18:00:00",""
"4510602","9.8991","0.001","9.8991","0.001","19.413","0.002","90","","90","","90","","1902.3","0.3","296","2","296","2","","","","","","","","5","P 43","P 4cw","78","","","","- C21 H17 N O3 S -","- C21 H17 N O3 S -","- C84 H68 N4 O12 S4 -","4","1","","Zhang, Yongqiang; Wang, Shengzheng; Wu, Shanchao; Zhu, Shiping; Dong, Guoqiang; Miao, Zhenyuan; Yao, Jianzhong; Zhang, Wannian; Sheng, Chunquan; Wang, Wei","Facile construction of structurally diverse thiazolidinedione-derived compounds via divergent stereoselective cascade organocatalysis and their biological exploratory studies.","ACS combinatorial science","2013","15","6","298","308","10.1021/co400022r","","","1.54178","CuKα","","0.0384","0.034","","","0.0983","0.1043","","","","","","0.744","","","","has coordinates","179653","2020-10-21","18:00:00",""
"4510603","11.1316","0.0003","7.8164","0.0002","14.689","0.0004","90","","97.406","0.002","90","","1267.41","0.06","233","2","233","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C12 H12 N O2.5 S2 -","- C12 H12 N O2.5 S2 -","- C48 H48 N4 O10 S8 -","4","2","","Zhang, Yongqiang; Wang, Shengzheng; Wu, Shanchao; Zhu, Shiping; Dong, Guoqiang; Miao, Zhenyuan; Yao, Jianzhong; Zhang, Wannian; Sheng, Chunquan; Wang, Wei","Facile construction of structurally diverse thiazolidinedione-derived compounds via divergent stereoselective cascade organocatalysis and their biological exploratory studies.","ACS combinatorial science","2013","15","6","298","308","10.1021/co400022r","","","1.54178","CuKα","","0.0432","0.0405","","","0.112","0.1187","","","","","","0.894","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4511893","8.7561","0.0009","9.8293","0.0008","10.7014","0.0009","102.747","0.007","100.48","0.008","106.662","0.008","830.46","0.14","293","2","293.15","","","","","","","","","4","P -1","-P 1","2","","","","- C19 H19 N3 O3 -","- C19 H19 N3 O3 -","- C38 H38 N6 O6 -","2","1","","Peshkov, Vsevolod A.; Peshkov, Anatoly A.; Pereshivko, Olga P.; Van Hecke, Kristof; Zamigaylo, Lali L.; Van der Eycken, Erik V.; Gorobets, Nikolay Yu","Three-Component Reaction of a 2-Aminoazine, a 2-Oxoaldehyde, and a Cyclic 1,3-Dicarbonyl Compound for the Synthesis of Imidazo[1,2-a]azine Derivatives.","ACS combinatorial science","2014","16","10","535","542","10.1021/co5000695","","","1.5418","CuKα","","0.0692","0.0518","","","0.132","0.1485","","","","","","1.039","","","","has coordinates","179665","2020-10-21","18:00:00",""
"4511894","7.7985","0.0007","8.6433","0.0008","11.7773","0.0007","88.318","0.006","87.011","0.006","63.972","0.009","712.35","0.11","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C14 H16 N4 O4 -","- C14 H16 N4 O4 -","- C28 H32 N8 O8 -","2","1","","Peshkov, Vsevolod A.; Peshkov, Anatoly A.; Pereshivko, Olga P.; Van Hecke, Kristof; Zamigaylo, Lali L.; Van der Eycken, Erik V.; Gorobets, Nikolay Yu","Three-Component Reaction of a 2-Aminoazine, a 2-Oxoaldehyde, and a Cyclic 1,3-Dicarbonyl Compound for the Synthesis of Imidazo[1,2-a]azine Derivatives.","ACS combinatorial science","2014","16","10","535","542","10.1021/co5000695","","","1.5418","CuKα","","0.0511","0.0405","","","0.1123","0.1225","","","","","","1.04","","","","has coordinates","179665","2020-10-21","18:00:00",""
"4512194","6.8826","0.0003","9.9286","0.0011","14.9213","0.0016","87.899","0.009","79.461","0.007","81.747","0.007","992","0.16","295","2","295","2","","","","","","","","4","P -1","-P 1","2","","","","- C22 H14 Cl2 N4 -","- C22 H14 Cl2 N4 -","- C44 H28 Cl4 N8 -","2","1","","Das, Paramita; Chaudhuri, Tandrima; Mukhopadhyay, Chhanda","Pseudo-five-component domino strategy for the combinatorial library synthesis of [1,6] naphthyridines-an on-water approach.","ACS combinatorial science","2014","16","11","606","613","10.1021/co400162m","","","1.54184","CuKα","","0.0776","0.0698","","","0.2099","0.2315","","","","","","1.13","","","","has coordinates","179668","2020-10-21","18:00:00",""
"4512195","9.9246","0.0004","19.2913","0.0006","9.2604","0.0004","90","","115.353","0.005","90","","1602.22","0.13","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H12 N4 S2 -","- C18 H12 N4 S2 -","- C72 H48 N16 S8 -","4","1","","Das, Paramita; Chaudhuri, Tandrima; Mukhopadhyay, Chhanda","Pseudo-five-component domino strategy for the combinatorial library synthesis of [1,6] naphthyridines-an on-water approach.","ACS combinatorial science","2014","16","11","606","613","10.1021/co400162m","","","1.54184","CuKα","","0.0647","0.052","","","0.1404","0.1537","","","","","","1.052","","","","has coordinates,has disorder","179668","2020-10-21","18:00:00",""
"4512196","24.3833","0.0015","10.9507","0.0006","21.0261","0.0015","90","","102.648","0.003","90","","5478","0.6","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C30 H26 N4 O2 S -","- C30 H26 N4 O2 S -","- C240 H208 N32 O16 S8 -","8","1","","Das, Paramita; Chaudhuri, Tandrima; Mukhopadhyay, Chhanda","Pseudo-five-component domino strategy for the combinatorial library synthesis of [1,6] naphthyridines-an on-water approach.","ACS combinatorial science","2014","16","11","606","613","10.1021/co400162m","","","0.71073","MoKα","","0.0656","0.0484","","","0.1454","0.1655","","","","","","0.939","","","","has coordinates","179668","2020-10-21","18:00:00",""
"4512197","11.1947","0.0004","6.8437","0.0003","31.9454","0.0012","90","","99.735","0.001","90","","2412.2","0.16","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C28 H20 Cl2 N4 O -","- C28 H20 Cl2 N4 O -","- C112 H80 Cl8 N16 O4 -","4","1","","Das, Paramita; Chaudhuri, Tandrima; Mukhopadhyay, Chhanda","Pseudo-five-component domino strategy for the combinatorial library synthesis of [1,6] naphthyridines-an on-water approach.","ACS combinatorial science","2014","16","11","606","613","10.1021/co400162m","","","0.71073","MoKα","","0.0728","0.0548","","","0.2231","0.2499","","","","","","1.002","","","","has coordinates","179668","2020-10-21","18:00:00",""
"4512423","15.516","0.0016","7.516","0.0008","12.331","0.0012","90","","92.523","0.001","90","","1436.6","0.3","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H15 N O2 -","- C18 H15 N O2 -","- C72 H60 N4 O8 -","4","1","","Fu, Lei; Feng, Xian; Wang, Jian-Jun; Xun, Zhan; Hu, Jun-Die; Zhang, Juan-Juan; Zhao, Yan-Wei; Huang, Zhi-Bin; Shi, Da-Qing","Efficient synthesis and evaluation of antitumor activities of novel functionalized 1,8-naphthyridine derivatives.","ACS combinatorial science","2015","17","1","24","31","10.1021/co500120b","","","0.71073","MoKα","","0.1259","0.0488","","","0.09","0.1047","","","","","","1.008","","","","has coordinates","179671","2020-10-21","18:00:00",""
"4512424","12.9044","0.0009","12.0994","0.0005","17.6179","0.001","90","","110.508","0.007","90","","2576.4","0.3","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C29 H33 N O4 -","- C29 H33 N O4 -","- C116 H132 N4 O16 -","4","1","","Fu, Lei; Feng, Xian; Wang, Jian-Jun; Xun, Zhan; Hu, Jun-Die; Zhang, Juan-Juan; Zhao, Yan-Wei; Huang, Zhi-Bin; Shi, Da-Qing","Efficient synthesis and evaluation of antitumor activities of novel functionalized 1,8-naphthyridine derivatives.","ACS combinatorial science","2015","17","1","24","31","10.1021/co500120b","","","0.71073","MoKα","","0.0636","0.0456","","","0.1073","0.1167","","","","","","1.022","","","","has coordinates","179671","2020-10-21","18:00:00",""
"4512591","16.1623","0.0009","17.5366","0.0011","13.8202","0.0008","90","","90","","90","","3917.1","0.4","100","2","100","2","","","","","","","","4","P c c n","-P 2ab 2ac","56","","","","- C22 H25 N4 O2 -","- C22 H24 N4 O2 -","- C176 H192 N32 O16 -","8","1","","Selvaraju, Manikandan; Sun, Chung-Ming","Unprecedented one-pot chemocontrolled entry to thioxoimidazolidinones and aminoimidazolones: synthesis of kinase inhibitor leucettamine B.","ACS combinatorial science","2015","17","3","182","189","10.1021/co500152s","","","0.71073","MoKα","","0.1011","0.0624","","","0.135","0.1773","","","","","","1.142","","","","has coordinates","179672","2020-10-21","18:00:00",""
"4512592","13.1619","0.0006","11.2406","0.0004","25.1656","0.0012","90","","101.799","0.002","90","","3644.5","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H27 N3 O S -","- C18 H27 N3 O S -","- C144 H216 N24 O8 S8 -","8","2","","Selvaraju, Manikandan; Sun, Chung-Ming","Unprecedented one-pot chemocontrolled entry to thioxoimidazolidinones and aminoimidazolones: synthesis of kinase inhibitor leucettamine B.","ACS combinatorial science","2015","17","3","182","189","10.1021/co500152s","","","0.71073","MoKα","","0.0838","0.0458","","","0.1287","0.1678","","","","","","1.064","","","","has coordinates","179672","2020-10-21","18:00:00",""
"4512676","6.9859","0.0003","8.9912","0.0004","15.1002","0.0007","73.049","0.002","81.912","0.002","82.561","0.002","894.31","0.07","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","","","- C17 H20 Br N3 O3 S -","- C17 H20 Br N3 O3 S -","- C34 H40 Br2 N6 O6 S2 -","2","1","","Kröger, Denis; Schlüter, Torben; Fischer, Malte; Geibel, Irina; Martens, Jürgen","Three-Component Reaction toward Polyannulated Quinazolinones, Benzoxazinones, and Benzothiazinones.","ACS combinatorial science","2015","17","3","202","207","10.1021/co500165a","","","0.71073","MoKα","","0.0226","0.0201","","","0.0566","0.0576","","","","","","1.102","","","","has coordinates","179674","2020-10-21","18:00:00",""
"4512677","9.3579","0.0002","13.4701","0.0003","14.2923","0.0004","88.8035","0.0012","81.1389","0.0012","78.233","0.0013","1742.56","0.07","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C20 H18 N2 O4 S -","- C20 H18 N2 O4 S -","- C80 H72 N8 O16 S4 -","4","2","","Kröger, Denis; Schlüter, Torben; Fischer, Malte; Geibel, Irina; Martens, Jürgen","Three-Component Reaction toward Polyannulated Quinazolinones, Benzoxazinones, and Benzothiazinones.","ACS combinatorial science","2015","17","3","202","207","10.1021/co500165a","","","0.71073","MoKα","","0.0457","0.034","","","0.0921","0.1005","","","","","","1.042","","","","has coordinates","179674","2020-10-21","18:00:00",""
"4512678","10.3503","0.0006","21.2485","0.0012","7.497","0.0004","90","","92.7326","0.0017","90","","1646.93","0.16","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H21 N3 O4 -","- C18 H21 N3 O4 -","- C72 H84 N12 O16 -","4","1","","Kröger, Denis; Schlüter, Torben; Fischer, Malte; Geibel, Irina; Martens, Jürgen","Three-Component Reaction toward Polyannulated Quinazolinones, Benzoxazinones, and Benzothiazinones.","ACS combinatorial science","2015","17","3","202","207","10.1021/co500165a","","","0.71073","MoKα","","0.067","0.0444","","","0.1083","0.1215","","","","","","1.02","","","","has coordinates,has disorder","179674","2020-10-21","18:00:00",""
"4512679","10.8848","0.0003","9.6003","0.0002","14.2172","0.0004","90","","108.411","0.0011","90","","1409.62","0.06","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H16 N2 O4 S -","- C14 H16 N2 O4 S -","- C56 H64 N8 O16 S4 -","4","1","","Kröger, Denis; Schlüter, Torben; Fischer, Malte; Geibel, Irina; Martens, Jürgen","Three-Component Reaction toward Polyannulated Quinazolinones, Benzoxazinones, and Benzothiazinones.","ACS combinatorial science","2015","17","3","202","207","10.1021/co500165a","","","0.71073","MoKα","","0.03","0.0268","","","0.0776","0.0801","","","","","","1.093","","","","has coordinates","179674","2020-10-21","18:00:00",""
"4512680","7.2339","0.0005","15.6981","0.0011","20.0319","0.0014","73.025","0.002","83.3904","0.0019","83.999","0.002","2155.2","0.3","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C21 H28 N4 O6 -","- C21 H28 N4 O6 -","- C84 H112 N16 O24 -","4","2","","Kröger, Denis; Schlüter, Torben; Fischer, Malte; Geibel, Irina; Martens, Jürgen","Three-Component Reaction toward Polyannulated Quinazolinones, Benzoxazinones, and Benzothiazinones.","ACS combinatorial science","2015","17","3","202","207","10.1021/co500165a","","","0.71073","MoKα","","0.0878","0.0599","","","0.1363","0.1497","","","","","","1.062","","","","has coordinates,has disorder","179674","2020-10-21","18:00:00",""
"4512681","18.2043","0.0008","38.6789","0.0017","8.0104","0.0004","90","","90","","90","","5640.3","0.4","120","2","120","2","","","","","","","","5","F d d 2","F 2 -2d","43","","","","- C14 H16 N2 O4 S -","- C14 H16 N2 O4 S -","- C224 H256 N32 O64 S16 -","16","1","","Kröger, Denis; Schlüter, Torben; Fischer, Malte; Geibel, Irina; Martens, Jürgen","Three-Component Reaction toward Polyannulated Quinazolinones, Benzoxazinones, and Benzothiazinones.","ACS combinatorial science","2015","17","3","202","207","10.1021/co500165a","","","0.71073","MoKα","","0.0358","0.0331","","","0.0844","0.0858","","","","","","1.094","","","","has coordinates,has disorder","179674","2020-10-21","18:00:00",""
"4513557","10.515","0.003","13.418","0.004","22.349","0.006","90","","94.899","0.004","90","","3141.7","1.5","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C40 H36 N2 O4 -","- C40 H36 N2 O4 -","- C160 H144 N8 O16 -","4","1","","Mondal, Animesh; Mukhopadhyay, Chhanda","FeCl3-Catalyzed Combinatorial Synthesis of Functionalized Spiro[Indolo-3,10'-indeno [1,2-b]quinolin]-trione Derivatives.","ACS combinatorial science","2015","17","7","404","408","10.1021/acscombsci.5b00038","","","0.71073","MoKα","","0.1093","0.0608","","","0.151","0.1819","","","","","","1.078","","","","has coordinates","176428","2020-10-21","18:00:00",""
"4513558","35.945","0.005","7.1685","0.001","24.167","0.003","90","","130.561","0.002","90","","4730.9","1.1","571","2","571","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","(1S,2R,3aS,4R,9aR)-ethyl 4-(tert-butyldimethylsilyloxy)-2-hydroxy-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalene-1-carboxylate","","- C23 H36 O5 Si -","- C23 H36 O5 Si -","- C184 H288 O40 Si8 -","8","1","","Chamakuri, Srinivas; Jogula, Srinvas; Arya, Prabhat","Regio- and Stereocontrolled Dieckmann Approach to Treprostinil-Inspired, Polycyclic Scaffold For Building Macrocyclic Diversity.","ACS combinatorial science","2015","17","8","437","441","10.1021/acscombsci.5b00076","","","0.71073","MoKα","","0.0943","0.062","","","0.157","0.1771","","","","","","1.045","","","","has coordinates","176428","2020-10-21","18:00:00",""
"4513559","4.1385","0.0004","17.8868","0.0019","20.726","0.003","90","","90","","90","","1534.2","0.3","171","","171","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-(4-Bromophenyl)indolizino[3,2-c]quinoline","","- C21 H13 Br N2 -","- C21 H13 Br N2 -","- C84 H52 Br4 N8 -","4","1","","Park, Sujin; Kwon, Dah In; Lee, Jeeyeon; Kim, Ikyon","When Indolizine Meets Quinoline: Diversity-Oriented Synthesis of New Polyheterocycles and Their Optical Properties.","ACS combinatorial science","2015","17","8","459","469","10.1021/acscombsci.5b00031","","","1.54178","CuKα","","0.1241","0.0951","","","0.2494","0.2696","","","","","","1.25","","","","has coordinates","153917","2020-10-21","18:00:00",""
"4513621","10.983","0.003","11.817","0.003","18.748","0.006","75.62","0.006","87.482","0.007","64.662","0.006","2124.8","1.1","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H21 N3 O4 -","- C26 H21 N3 O4 -","- C104 H84 N12 O16 -","4","2","","Lee, Chia-Hsin; Wu, Wen-Chun; Dangate, Prasad S.; Shen, Li-Ching; Chung, Wen-Sheng; Sun, Chung-Ming","Skeletally Diverse Synthesis of Innovative [2,1-c]-1,4-Oxazepine and [1,4]-Quinoxaline Systems.","ACS combinatorial science","2015","17","10","623","630","10.1021/acscombsci.5b00093","","","0.71073","MoKα","","0.0631","0.0423","","","0.0961","0.1071","","","","","","1.02","","","","has coordinates","170032","2020-10-21","18:00:00",""
"4513622","8.1145","0.0012","14.457","0.002","15.454","0.003","69.4","0.004","79.555","0.004","83.787","0.004","1666.9","0.5","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C37 H39 N5 O8 -","- C37 H39 N5 O8 -","- C74 H78 N10 O16 -","2","1","","Lee, Chia-Hsin; Wu, Wen-Chun; Dangate, Prasad S.; Shen, Li-Ching; Chung, Wen-Sheng; Sun, Chung-Ming","Skeletally Diverse Synthesis of Innovative [2,1-c]-1,4-Oxazepine and [1,4]-Quinoxaline Systems.","ACS combinatorial science","2015","17","10","623","630","10.1021/acscombsci.5b00093","","","0.71073","MoKα","","0.1073","0.0605","","","0.1174","0.1356","","","","","","1.018","","","","has coordinates","170032","2020-10-21","18:00:00",""
"4513719","16.054","0.003","5.3498","0.0006","20.105","0.003","90","","106.442","0.015","90","","1656.1","0.5","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H20 O2 S -","- C19 H20 O2 S -","- C76 H80 O8 S4 -","4","1","","Dar, Ajaz A.; Enjamuri, Nagasuresh; Shadab, Md; Ali, Nahid; Khan, Abu T.","Synthesis of Unsymmetrical Sulfides and Their Oxidation to Sulfones to Discover Potent Antileishmanial Agents.","ACS combinatorial science","2015","17","11","671","681","10.1021/acscombsci.5b00044","","","","","","0.27","","","","","","","","","","","","","","","has coordinates","170696","2020-10-21","18:00:00",""
"4513720","5.446","0.0004","16.8784","0.0017","19.1283","0.0014","90","","91.083","0.007","90","","1758","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H20 O4 S -","- C19 H20 O4 S -","- C76 H80 O16 S4 -","4","1","","Dar, Ajaz A.; Enjamuri, Nagasuresh; Shadab, Md; Ali, Nahid; Khan, Abu T.","Synthesis of Unsymmetrical Sulfides and Their Oxidation to Sulfones to Discover Potent Antileishmanial Agents.","ACS combinatorial science","2015","17","11","671","681","10.1021/acscombsci.5b00044","","","0.71073","MoKα","","0.1683","0.073","","","0.0999","0.1413","","","","","","1.049","","","","has coordinates","170703","2020-10-21","18:00:00",""
"4513721","5.614","0.002","32.096","0.012","11.011","0.002","90","","101.47","0.03","90","","1944.4","1.1","293","2","293","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C23 H20 O4 S -","- C23 H20 O4 S -","- C92 H80 O16 S4 -","4","1","","Dar, Ajaz A.; Enjamuri, Nagasuresh; Shadab, Md; Ali, Nahid; Khan, Abu T.","Synthesis of Unsymmetrical Sulfides and Their Oxidation to Sulfones to Discover Potent Antileishmanial Agents.","ACS combinatorial science","2015","17","11","671","681","10.1021/acscombsci.5b00044","","","0.71073","MoKα","","0.0974","0.0671","","","0.1422","0.1654","","","","","","1.05","","","","has coordinates","170705","2020-10-21","18:00:00",""
"4513722","5.5396","0.0007","10.8167","0.0013","17.091","0.002","72.01","0.006","81.369","0.006","78.119","0.006","949","0.2","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H20 O2 S -","- C23 H20 O2 S -","- C46 H40 O4 S2 -","2","1","","Dar, Ajaz A.; Enjamuri, Nagasuresh; Shadab, Md; Ali, Nahid; Khan, Abu T.","Synthesis of Unsymmetrical Sulfides and Their Oxidation to Sulfones to Discover Potent Antileishmanial Agents.","ACS combinatorial science","2015","17","11","671","681","10.1021/acscombsci.5b00044","","","0.71073","MoKα","","0.1117","0.0703","","","0.2114","0.2258","","","","","","1.007","","","","has coordinates","170706","2020-10-21","18:00:00",""
"4513733","10.1264","0.0007","11.3087","0.0007","11.5564","0.0011","67.874","0.007","65.23","0.008","83.135","0.005","1112","0.18","293","2","293.15","","","","","","","","","4","P -1","-P 1","2","","","","- C29 H21 N3 O2 -","- C29 H21 N3 O2 -","- C58 H42 N6 O4 -","2","1","","Liao, Wen-Li; Li, Shi-Qiang; Wang, Jun; Zhang, Zhi-Yu; Yang, Zhi-Wei; Xu, Di; Xu, Chuan; Lan, Hai-Tao; Chen, Zhong-Zhu; Xu, Zhi-Gang","An Efficient and Facile Method for the Synthesis of Benzimidazoisoquinoline Derivatives via a Multicomponent Reaction.","ACS combinatorial science","2016","18","1","65","69","10.1021/acscombsci.5b00145","","x-ray","0.71073","MoKα","","0.0839","0.0446","","","0.0822","0.0981","","","","","","0.983","","","","has coordinates","175766","2020-10-21","18:00:00",""
"4513859","5.9268","0.0013","19.691","0.005","16.257","0.004","90","","97.006","0.006","90","","1883.1","0.8","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C23 H26 O3 -","- C23 H26 O3 -","- C92 H104 O12 -","4","1","","Chen, Li-Hsun; Chung, Tsai-Wen; Narhe, Bharat D.; Sun, Chung-Ming","A Novel Mechanistic Study on Ultrasound-Assisted, One-Pot Synthesis of Functionalized Benzimidazo[2,1-b]quinazolin-1(1H)-ones.","ACS combinatorial science","2016","18","3","162","169","10.1021/acscombsci.5b00186","","","0.71073","MoKα","","0.0622","0.0412","","","0.0923","0.1015","","","","","","1.022","","","","has coordinates","181328","2020-10-21","18:00:00",""
"4513860","9.8984","0.0005","10.7623","0.0005","13.0612","0.0006","72.798","0.003","81.612","0.003","70.559","0.003","1251.64","0.11","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C28 H31 N3 O3 -","- C28 H31 N3 O3 -","- C56 H62 N6 O6 -","2","1","","Chen, Li-Hsun; Chung, Tsai-Wen; Narhe, Bharat D.; Sun, Chung-Ming","A Novel Mechanistic Study on Ultrasound-Assisted, One-Pot Synthesis of Functionalized Benzimidazo[2,1-b]quinazolin-1(1H)-ones.","ACS combinatorial science","2016","18","3","162","169","10.1021/acscombsci.5b00186","","","0.71073","MoKα","","0.1211","0.0637","","","0.1738","0.2115","","","","","","1.056","","","","has coordinates,has disorder","181329","2020-10-21","18:00:00",""
"4513861","20.7124","0.001","20.7124","0.001","36.593","0.003","90","","90","","90","","15698.5","1.7","100","2","100","2","","","","","","","","3","I 41/a :2","-I 4ad","88","","","","- C23 H28 O4 -","- C23 H28 O4 -","- C736 H896 O128 -","32","2","","Chen, Li-Hsun; Chung, Tsai-Wen; Narhe, Bharat D.; Sun, Chung-Ming","A Novel Mechanistic Study on Ultrasound-Assisted, One-Pot Synthesis of Functionalized Benzimidazo[2,1-b]quinazolin-1(1H)-ones.","ACS combinatorial science","2016","18","3","162","169","10.1021/acscombsci.5b00186","","","0.71073","MoKα","","0.0602","0.0427","","","0.1043","0.116","","","","","","1.008","","","","has coordinates","190287","2020-10-21","18:00:00",""
"4513896","8.829","0.0009","9.7497","0.001","11.1413","0.0012","80.054","0.002","72.419","0.002","72.098","0.002","866.6","0.16","293","2","293","2","","","","","","","","4","P -1","-P 1","2","4-(3,7,7-trimethyl-5-oxo-5,6,7,8-tetrahydro-1H- pyrazolo[3,4-b]quinolin-1-yl)benzonitrile","4-(3,7,7-trimethyl-5-oxo-5,6,7,8-tetrahydro-1H- pyrazolo[3,4-b]quinolin-1-yl)benzonitrile","","- C20 H18 N4 O -","- C20 H18 N4 O -","- C40 H36 N8 O2 -","2","1","","Sumesh, Remani Vasudevan; Muthu, Muthumani; Almansour, Abdulrahman I.; Suresh Kumar, Raju; Arumugam, Natarajan; Athimoolam, S.; Jeya Yasmi Prabha, E. Arockia; Kumar, Raju Ranjith","Multicomponent Dipolar Cycloaddition Strategy: Combinatorial Synthesis of Novel Spiro-Tethered Pyrazolo[3,4-b]quinoline Hybrid Heterocycles.","ACS combinatorial science","2016","18","5","262","270","10.1021/acscombsci.6b00003","","","0.71073","MoKα","","0.0513","0.0449","","","0.1286","0.1353","","","","","","1.041","","","","has coordinates","183484","2020-10-21","18:00:00",""
"4513897","14.3841","0.0009","14.7846","0.0008","16.9692","0.0011","91.767","0.011","96.391","0.014","92.148","0.012","3581.5","0.4","293","2","293","2","","","","","","","","5","P -1","-P 1","2","4'-(2,4-Dichlorophenyl)-1',3''-dimethyl-1''-phenyl-7'' ,8''-dihydrodispiro[indoline-3,2'-pyrrolidine-3', 6''-pyrazolo[3,4-b]quinoline]-2,5''(1''H)-dione","4'-(2,4-Dichlorophenyl)-1',3''-dimethyl-1''-phenyl-7'' ,8''-dihydrodispiro[indoline-3,2'-pyrrolidine-3', 6''-pyrazolo[3,4-b]quinoline]-2,5''(1''H)-dione","","- C34 H27 Cl2 N5 O2 -","- C34 H27 Cl2 N5 O2 -","- C136 H108 Cl8 N20 O8 -","4","2","","Sumesh, Remani Vasudevan; Muthu, Muthumani; Almansour, Abdulrahman I.; Suresh Kumar, Raju; Arumugam, Natarajan; Athimoolam, S.; Jeya Yasmi Prabha, E. Arockia; Kumar, Raju Ranjith","Multicomponent Dipolar Cycloaddition Strategy: Combinatorial Synthesis of Novel Spiro-Tethered Pyrazolo[3,4-b]quinoline Hybrid Heterocycles.","ACS combinatorial science","2016","18","5","262","270","10.1021/acscombsci.6b00003","","","0.71073","MoKα","","0.1359","0.0964","","","0.2703","0.2947","","","","","","1.114","","","","has coordinates","190287","2020-10-21","18:00:00",""
"4513898","13.6926","0.001","18.4002","0.0013","22.7816","0.0017","90","","99.366","0.001","90","","5663.2","0.7","294","2","294","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","3-methyl-1-phenyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one","3-Methyl-1-phenyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one","","- C17 H15 N3 O -","- C17 H15 N3 O -","- C272 H240 N48 O16 -","16","4","","Sumesh, Remani Vasudevan; Muthu, Muthumani; Almansour, Abdulrahman I.; Suresh Kumar, Raju; Arumugam, Natarajan; Athimoolam, S.; Jeya Yasmi Prabha, E. Arockia; Kumar, Raju Ranjith","Multicomponent Dipolar Cycloaddition Strategy: Combinatorial Synthesis of Novel Spiro-Tethered Pyrazolo[3,4-b]quinoline Hybrid Heterocycles.","ACS combinatorial science","2016","18","5","262","270","10.1021/acscombsci.6b00003","","","0.71073","MoKα","","0.0989","0.0611","","","0.1649","0.1988","","","","","","1.011","","","","has coordinates,has disorder","183486","2020-10-21","18:00:00",""
"4513909","17.6665","0.0007","8.8044","0.0003","12.3437","0.0005","90","","98.647","0.0019","90","","1898.15","0.13","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C17 H24 N2 O S3 -","- C17 H24 N2 O S3 -","- C68 H96 N8 O4 S12 -","4","1","","Schlüter, Torben; Ziyaei Halimehjani, Azim; Wachtendorf, Daniel; Schmidtmann, Marc; Martens, Jürgen","Four-Component Reaction for the Synthesis of Dithiocarbamates Starting from Cyclic Imines.","ACS combinatorial science","2016","18","8","456","460","10.1021/acscombsci.6b00029","","","0.71073","MoKα","","0.0321","0.0282","","","0.076","0.0787","","","","","","1.005","","","","has coordinates","186252","2020-10-21","18:00:00",""
"4513913","7.826","0.003","9.969","0.004","16.338","0.006","90","","98.843","0.004","90","","1259.5","0.8","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C11 H13 N3 O2 S2 -","- C11 H13 N3 O2 S2 -","- C44 H52 N12 O8 S8 -","4","1","","Myers, Stephanie M.; Bawn, Ruth H.; Bisset, Louise C.; Blackburn, Timothy J.; Cottyn, Betty; Molyneux, Lauren; Wong, Ai-Ching; Cano, Celine; Clegg, William; Harrington, Ross W.; Leung, Hing; Rigoreau, Laurent; Vidot, Sandrine; Golding, Bernard T.; Griffin, Roger J.; Hammonds, Tim; Newell, David R.; Hardcastle, Ian R.","High-Throughput Screening and Hit Validation of Extracellular-Related Kinase 5 (ERK5) Inhibitors.","ACS combinatorial science","2016","","","","","10.1021/acscombsci.5b00155","","","0.6946","synchrotron","","0.0643","0.0449","","","0.118","0.1295","","","","","","1.034","","","","has coordinates","184585","2020-10-21","18:00:00",""
"4513914","6.3088","0.0011","9.4321","0.0016","11.166","0.002","92.623","0.002","106.331","0.002","105.543","0.002","609.02","0.18","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C11 H13 N3 O2 S2 -","- C11 H13 N3 O2 S2 -","- C22 H26 N6 O4 S4 -","2","1","","Myers, Stephanie M.; Bawn, Ruth H.; Bisset, Louise C.; Blackburn, Timothy J.; Cottyn, Betty; Molyneux, Lauren; Wong, Ai-Ching; Cano, Celine; Clegg, William; Harrington, Ross W.; Leung, Hing; Rigoreau, Laurent; Vidot, Sandrine; Golding, Bernard T.; Griffin, Roger J.; Hammonds, Tim; Newell, David R.; Hardcastle, Ian R.","High-Throughput Screening and Hit Validation of Extracellular-Related Kinase 5 (ERK5) Inhibitors.","ACS combinatorial science","2016","","","","","10.1021/acscombsci.5b00155","","","0.6946","synchrotron","","0.0374","0.035","","","0.0964","0.0989","","","","","","1.061","","","","has coordinates","184585","2020-10-21","18:00:00",""
"4513915","14.3612","0.0003","9.07325","0.00014","18.9809","0.0004","90","","90","","90","","2473.26","0.08","150","2","150","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C10 H13 N3 O2 S2 -","- C10 H13 N3 O2 S2 -","- C80 H104 N24 O16 S16 -","8","2","","Myers, Stephanie M.; Bawn, Ruth H.; Bisset, Louise C.; Blackburn, Timothy J.; Cottyn, Betty; Molyneux, Lauren; Wong, Ai-Ching; Cano, Celine; Clegg, William; Harrington, Ross W.; Leung, Hing; Rigoreau, Laurent; Vidot, Sandrine; Golding, Bernard T.; Griffin, Roger J.; Hammonds, Tim; Newell, David R.; Hardcastle, Ian R.","High-Throughput Screening and Hit Validation of Extracellular-Related Kinase 5 (ERK5) Inhibitors.","ACS combinatorial science","2016","","","","","10.1021/acscombsci.5b00155","","","0.71073","MoKα","","0.0432","0.0319","","","0.0764","0.079","","","","","","0.964","","","","has coordinates","184585","2020-10-21","18:00:00",""
"4513916","8.7284","0.0017","19.229","0.004","27.468","0.006","90","","90","","90","","4610.2","1.7","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C26 H32 N2 O -","- C26 H32 N2 O -","- C208 H256 N16 O8 -","8","1","","Zheng, Sichao; Zhong, Shufang; Chen, Zhipeng; Chen, Wenhua; Zhu, Qiuhua","Efficient Synthesis of a Series of Novel Octahydroquinazoline-5-ones via a Simple on-Water Urea-Catalyzed Chemoselective Five-Component Reaction.","ACS combinatorial science","2016","18","8","475","481","10.1021/acscombsci.6b00038","","","0.71073","MoKα","","0.071","0.0519","","","0.1716","0.192","","","","","","1.121","","","","has coordinates","186251","2020-10-21","18:00:00",""
"4513937","13.378","0.001","9.446","0.0007","15.071","0.0011","90","","99.42","0.002","90","","1878.8","0.2","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C25 H18 O3 -","- C25 H18 O3 -","- C100 H72 O12 -","4","1","","Dong, Haoxun; Xu, Lubin; Li, Shuai-Shuai; Wang, Liang; Shao, Chang-Lun; Xiao, Jian","Facile Synthesis of Azaarene-Substituted Hydroxycoumarins Possessing High Biological Activities via Three-Component C(sp(3))-H Functionalization.","ACS combinatorial science","2016","18","9","604","610","10.1021/acscombsci.6b00082","","","1.54178","CuKα","","0.0443","0.0425","","","0.1154","0.1174","","","","","","1.026","","","","has coordinates","186954","2020-10-21","18:00:00",""
"4513957","11.3607","0.0007","30.338","0.002","8.2619","0.0006","90","","102.399","0.004","90","","2781.1","0.3","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C24 H31 Cl2 N5 O2 -","- C24 H31 Cl2 N5 O2 -","- C96 H124 Cl8 N20 O8 -","4","1","","Londregan, Allyn T.; Piotrowski, David W.; Wei, Liuqing","Synthesis of Pyridazine-Based α-Helix Mimetics.","ACS combinatorial science","2016","18","10","651","654","10.1021/acscombsci.6b00111","","","1.54178","CuKα","","0.0616","0.0556","","","0.1427","0.1468","","","","","","0.969","","","","has coordinates","187889","2020-10-21","18:00:00",""
"4513959","14.8222","0.0008","13.9414","0.0007","11.4583","0.0005","90","","108.559","0.002","90","","2244.64","0.19","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C24 H28 N4 O2 S -","- C24 H28 N4 O2 S -","- C96 H112 N16 O8 S4 -","4","1","","Chen, Chan-Yu; Barve, Indrajeet J.; Sun, Chung-Ming","One-Pot Three-Component Synthesis of 2-Imino-1,3-Thiazolines on Soluble Ionic Liquid Support.","ACS combinatorial science","2016","18","10","638","643","10.1021/acscombsci.6b00106","","","0.71073","MoKα","","0.0599","0.0471","","","0.1296","0.1433","","","","","","1.07","","","","has coordinates","187888","2020-10-21","18:00:00",""
"4514032","14.3819","0.0006","8.1017","0.0003","23.2784","0.0009","90","","91.397","0.004","90","","2711.54","0.18","130","2","130","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C26 H32 N12 O2 -","- C26 H32 N12 O2 -","- C104 H128 N48 O8 -","4","0.5","","Wang, Yuanze; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tluscik, Justyna; Dömling, Alexander","Two Cycles with One Catch: Hydrazine in Ugi 4-CR and Its Postcyclizations.","ACS combinatorial science","2017","19","3","193","198","10.1021/acscombsci.7b00009","","x-ray","0.71073","MoKα","","0.045","0.0365","","","0.0876","0.0945","","","","","","1.047","","","","has coordinates","194775","2020-10-21","18:00:00",""
"4514033","10.7348","0.0005","9.1446","0.0003","11.7753","0.0006","90","","116.418","0.006","90","","1035.22","0.1","130","2","130","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C9 H14 N6 O -","- C9 H14 N6 O -","- C36 H56 N24 O4 -","4","1","","Wang, Yuanze; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tluscik, Justyna; Dömling, Alexander","Two Cycles with One Catch: Hydrazine in Ugi 4-CR and Its Postcyclizations.","ACS combinatorial science","2017","19","3","193","198","10.1021/acscombsci.7b00009","","x-ray","0.71073","MoKα","","0.0624","0.0436","","","0.0933","0.1052","","","","","","1.051","","","","has coordinates","194775","2020-10-21","18:00:00",""
"4514034","22.7944","0.0008","7.5374","0.0002","12.1001","0.0004","90","","102.072","0.004","90","","2032.95","0.12","130","0.1","130","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H30 N6 O4 -","- C16 H30 N6 O4 -","- C64 H120 N24 O16 -","4","1","","Wang, Yuanze; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tluscik, Justyna; Dömling, Alexander","Two Cycles with One Catch: Hydrazine in Ugi 4-CR and Its Postcyclizations.","ACS combinatorial science","2017","19","3","193","198","10.1021/acscombsci.7b00009","","x-ray","0.71073","MoKα","","0.0585","0.0414","","","0.0901","0.1003","","","","","","1.048","","","","has coordinates","204145","2020-10-21","18:00:00",""
"4514035","15.8975","0.0006","12.9679","0.0003","19.3594","0.0009","90","","115.611","0.005","90","","3599","0.3","134","5","134","5","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C15 H26 N6 O4 -","- C15 H26 N6 O4 -","- C120 H208 N48 O32 -","8","1","","Wang, Yuanze; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tluscik, Justyna; Dömling, Alexander","Two Cycles with One Catch: Hydrazine in Ugi 4-CR and Its Postcyclizations.","ACS combinatorial science","2017","19","3","193","198","10.1021/acscombsci.7b00009","","x-ray","0.71073","MoKα","","0.0629","0.0427","","","0.0984","0.1104","","","","","","0.998","","","","has coordinates","204145","2020-10-21","18:00:00",""
"4514036","11.5427","0.0004","8.6359","0.0003","14.6147","0.0005","90","","93.932","0.003","90","","1453.39","0.09","130","2","130","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H18 N6 O -","- C15 H18 N6 O -","- C60 H72 N24 O4 -","4","1","","Wang, Yuanze; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tluscik, Justyna; Dömling, Alexander","Two Cycles with One Catch: Hydrazine in Ugi 4-CR and Its Postcyclizations.","ACS combinatorial science","2017","19","3","193","198","10.1021/acscombsci.7b00009","","x-ray","0.71073","MoKα","","0.0723","0.0502","","","0.1189","0.1346","","","","","","1.092","","","","has coordinates,has disorder","194775","2020-10-21","18:00:00",""
"4514144","6.9311","0.0004","19.6495","0.0009","10.2901","0.0005","90","","104.068","0.005","90","","1359.4","0.12","298","2","298","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C15 H17 N5 O -","- C15 H17 N5 O -","- C60 H68 N20 O4 -","4","1","","Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander","Ammonia-Promoted One-Pot Tetrazolopiperidinone Synthesis by Ugi Reaction.","ACS combinatorial science","2017","19","5","343","350","10.1021/acscombsci.7b00033","","","0.71073","MoKα","","0.1096","0.054","","","0.0957","0.1213","","","","","","1.067","","","","has coordinates","197213","2020-10-21","18:00:00",""
"4514145","14.5469","0.0005","15.1175","0.0004","15.4719","0.0004","85.09","0.002","61.986","0.003","89.869","0.002","2990.01","0.17","114","2","114","2","","","","","","","","4","P -1","-P 1","2","","","","- C13 H20 N6 O3 -","- C13 H20 N6 O3 -","- C104 H160 N48 O24 -","8","4","","Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander","Ammonia-Promoted One-Pot Tetrazolopiperidinone Synthesis by Ugi Reaction.","ACS combinatorial science","2017","19","5","343","350","10.1021/acscombsci.7b00033","","","0.7107","MoKα","","0.1075","0.0984","","","0.235","0.2388","","","","","","1.165","","","","has coordinates","197214","2020-10-21","18:00:00",""
"4514146","9.3572","0.0014","14.6849","0.0012","12.2349","0.0017","90","","110.771","0.017","90","","1571.9","0.4","130","2","130","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H20 N6 O -","- C17 H20 N6 O -","- C68 H80 N24 O4 -","4","1","","Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander","Ammonia-Promoted One-Pot Tetrazolopiperidinone Synthesis by Ugi Reaction.","ACS combinatorial science","2017","19","5","343","350","10.1021/acscombsci.7b00033","","","0.71073","MoKα","","0.1515","0.1095","","","0.2831","0.321","","","","","","1.106","","","","has coordinates","197215","2020-10-21","18:00:00",""
"4514147","9.5857","0.0002","14.8105","0.0002","13.4801","0.0002","90","","110.159","0.002","90","","1796.52","0.06","122.1","0.3","122.1","0.3","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H22 N6 O3 -","- C18 H22 N6 O3 -","- C72 H88 N24 O12 -","4","1","","Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander","Ammonia-Promoted One-Pot Tetrazolopiperidinone Synthesis by Ugi Reaction.","ACS combinatorial science","2017","19","5","343","350","10.1021/acscombsci.7b00033","","","1.5418","CuKα","","0.0386","0.0339","","","0.1019","0.1108","","","","","","1.032","","","","has coordinates","197216","2020-10-21","18:00:00",""
"4514148","12.0138","0.0003","11.5538","0.0002","16.1111","0.0004","90","","103.49","0.003","90","","2174.6","0.09","130","2","130","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C9 H15 N5 O -","- C9 H15 N5 O -","- C72 H120 N40 O8 -","8","2","","Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander","Ammonia-Promoted One-Pot Tetrazolopiperidinone Synthesis by Ugi Reaction.","ACS combinatorial science","2017","19","5","343","350","10.1021/acscombsci.7b00033","","","0.71073","MoKα","","0.073","0.0545","","","0.129","0.1412","","","","","","1.052","","","","has coordinates,has disorder","197217","2020-10-21","18:00:00",""
"4514149","11.5385","0.0004","13.156","0.0004","17.7901","0.0004","77.4","0.002","89.452","0.002","64.277","0.003","2363.18","0.14","130.05","0.1","130.05","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C10 H17 N5 O -","- C10 H17 N5 O -","- C80 H136 N40 O8 -","8","4","","Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander","Ammonia-Promoted One-Pot Tetrazolopiperidinone Synthesis by Ugi Reaction.","ACS combinatorial science","2017","19","5","343","350","10.1021/acscombsci.7b00033","","","1.5418","CuKα","","0.0456","0.039","","","0.1","0.1059","","","","","","1.025","","","","has coordinates","197218","2020-10-21","18:00:00",""
"4514150","11.3633","0.0009","12.479","0.001","16.6341","0.0017","86.351","0.007","72.539","0.008","78.203","0.007","2202.5","0.4","298","","298","","","","","","","","","4","P -1","-P 1","2","","","","- C38 H35.94 N10 O6 -","- C38 H35.935 N10 O6 -","- C76 H71.87 N20 O12 -","2","1","","Rao, H. Surya Prakash; Adigopula, Lakshmi Narayana; Ramadas, Krishna","One-Pot Synthesis of Densely Substituted Pyrazolo[3,4-b]-4,7-dihydropyridines.","ACS combinatorial science","2017","19","5","279","285","10.1021/acscombsci.6b00156","","","0.71073","MoKα","","0.2104","0.1598","","","0.4485","0.4731","","","","","","1.492","","","","has coordinates,has disorder","197219","2020-10-21","18:00:00",""
"4514156","8.7645","0.0003","11.9515","0.0005","15.6337","0.0008","111.859","0.004","95.746","0.003","91.269","0.003","1509.1","0.12","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C36 H36 N2 O2 -","- C36 H36 N2 O2 -","- C72 H72 N4 O4 -","2","1","","Tomažin, Urša; Grošelj, Uroš; Počkaj, Marta; Požgan, Franc; Štefane, Bogdan; Svete, Jurij","Combinatorial Synthesis of Acacen-Type Ligands and Their Coordination Compounds.","ACS combinatorial science","2017","19","6","386","396","10.1021/acscombsci.7b00027","","","1.54184","CuKα","","0.056","0.046","","","0.1287","0.1415","","","","","","1.035","","","","has coordinates","198341","2020-10-21","18:00:00",""
"4514157","12.4654","0.0002","14.3184","0.0003","14.1523","0.0003","90","","93.932","0.001","90","","2520.02","0.09","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C28 H34 Cu N2 O2 -","- C28 H34 Cu N2 O2 -","- C112 H136 Cu4 N8 O8 -","4","2","","Tomažin, Urša; Grošelj, Uroš; Počkaj, Marta; Požgan, Franc; Štefane, Bogdan; Svete, Jurij","Combinatorial Synthesis of Acacen-Type Ligands and Their Coordination Compounds.","ACS combinatorial science","2017","19","6","386","396","10.1021/acscombsci.7b00027","","","0.71073","MoKα","","0.0719","0.0455","","","0.1307","0.1711","","","","","","1.161","","","","has coordinates","198342","2020-10-21","18:00:00",""
"4514186","10.6055","0.0004","14.1632","0.0005","20.1734","0.0008","90","","90","","90","","3030.2","0.2","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","5'-amino-1,2'-dimethyl-1',2,3'-trioxo-1',2',3',7a'-tetrahydrospiro [indoline-3,7'-pyrrolo[1,2-<i>c</i>]imidazole]-6'-carbonitrile","","- C16 H13 N5 O3 -","- C16 H13 N5 O3 -","- C128 H104 N40 O24 -","8","1","","Rajarathinam, Balakrishnan; Kumaravel, Kandhasamy; Vasuki, Gnanasambandam","""In Water"": Organocatalyzed Diastereoselective Multicomponent Reactions toward 2-Azapyrrolizidine Alkaloid Scaffolds.","ACS combinatorial science","2017","19","7","455","463","10.1021/acscombsci.7b00038","","","0.7107","MoKα","","0.1072","0.0532","","","0.1116","0.1354","","","","","","1.018","","","","has coordinates","200225","2020-10-21","18:00:00",""
"4514191","9.67","0.002","7.9813","0.0016","25.577","0.006","90","","97.063","0.005","90","","1959","0.7","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C22 H27 N3 O2 -","- C22 H27 N3 O2 -","- C88 H108 N12 O8 -","4","1","","Hsu, Wei-Shun; Tsai, Min-Huan; Barve, Indrajeet J.; Yellol, Gorakh S.; Sun, Chung-Ming","Synthesis of Aminofuran-Linked Benzimidazoles and Cyanopyrrole-Fused Benzimidazoles by Condition-Based Skeletal Divergence.","ACS combinatorial science","2017","19","7","492","499","10.1021/acscombsci.7b00052","","","0.71073","MoKα","","0.1282","0.0528","","","0.1144","0.1431","","","","","","0.987","","","","has coordinates","200421","2020-10-21","18:00:00",""
"4514227","10.579","0.002","11.195","0.002","11.534","0.002","86.716","0.003","76.764","0.003","88.392","0.003","1327.4","0.4","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","N-(tert-butyl)-2-(7-methoxy-1-oxo-9-phenyl-1,3-dihydro-2H-pyrrolo[3,4-b]quinolin-2-yl)-2-(4-methoxyphenyl)acetamide","","- C31 H31 N3 O4 -","- C31 H31 N3 O4 -","- C62 H62 N6 O8 -","2","1","","Ghoshal, Anirban; Yugandhar, Doddapaneni; Nanubolu, Jagadeesh Babu; Srivastava, Ajay Kumar","An Efficient One-Pot Synthesis of Densely Functionalized Fused-Quinolines via Sequential Ugi4CC and Acid-Mediated Povarov-Type Reaction.","ACS combinatorial science","2017","19","9","600","608","10.1021/acscombsci.7b00095","","","0.71073","MoKα","","0.0515","0.0418","","","0.1087","0.1162","","","","","","1.017","","","","has coordinates","201595","2020-10-21","18:00:00",""
"4514287","9.06","0.002","10.055","0.002","10.287","0.003","81.458","0.004","72.948","0.004","86.293","0.004","885.8","0.4","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","dimethyl 5-chloro-2-oxo-5',6',7',7a'tetrahydrospiro[indoline-3,3'-pyrrolizine]-1',2'-dicarboxylate","","- C18 H17 Cl N2 O5 -","- C18 H17 Cl N2 O5 -","- C36 H34 Cl2 N4 O10 -","2","1","","Mali, Prakash R.; Shirsat, Prashishkumar K.; Khomane, Navnath; Nayak, Lakshama; Nanubolu, Jagadeesh Babu; Meshram, H. M.","1,3-Dipolar Cycloaddition Reactions for the Synthesis of Novel Oxindole Derivatives and Their Cytotoxic Properties.","ACS combinatorial science","2017","19","10","633","639","10.1021/acscombsci.7b00044","","","0.71073","MoKα","","0.0618","0.0554","","","0.1512","0.1566","","","","","","1.061","","","","has coordinates","202585","2020-10-21","18:00:00",""
"4514288","15.58","0.03","10.475","0.015","35.3","0.05","90","","99.07","0.03","90","","5689","16","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Diethyl 5-chloro-5'-isobutyl-2-oxo-1-(2-oxo-2-phenylethyl)-1',5'-dihydrospiro[indoline-3,2'-pyrrole]-3',4'-dicarboxylate","","- C29 H31 Cl N2 O6 -","- C29 H31 Cl N2 O6 -","- C232 H248 Cl8 N16 O48 -","8","2","","Mali, Prakash R.; Shirsat, Prashishkumar K.; Khomane, Navnath; Nayak, Lakshama; Nanubolu, Jagadeesh Babu; Meshram, H. M.","1,3-Dipolar Cycloaddition Reactions for the Synthesis of Novel Oxindole Derivatives and Their Cytotoxic Properties.","ACS combinatorial science","2017","19","10","633","639","10.1021/acscombsci.7b00044","","","0.71073","MoKα","","0.1216","0.0695","","","0.1521","0.1764","","","","","","1.046","","","","has coordinates,has disorder","202586","2020-10-21","18:00:00",""
"4514314","8.682","0.0007","11.0069","0.0009","11.5211","0.0011","110.581","0.003","105.689","0.002","96.208","0.001","966.76","0.15","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H22 Cl N O5 -","- C22 H22 Cl N O5 -","- C44 H44 Cl2 N2 O10 -","2","1","","Lin, Wei; Zheng, Yong-Xiang; Xun, Zhan; Huang, Zhi-Bin; Shi, Da-Qing","Microwave-Assisted Regioselective Synthesis of 3-Functionalized Indole Derivatives via Three-Component Domino Reaction.","ACS combinatorial science","2017","19","11","708","713","10.1021/acscombsci.7b00126","","","0.71073","MoKα","","0.3532","0.2263","","","0.526","0.5961","","","","","","1.48","","","","has coordinates","203926","2020-10-21","18:00:00",""
"4514375","9.4004","0.0005","10.3302","0.0006","17.3152","0.0009","90","","97.717","0.005","90","","1666.22","0.16","105.4","0.1","105.4","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","5a","rac-(3S,4'R)-4'-(1-(tert-butyl)-1H-tetrazol-5-yl)-1- methylspiro[indoline-3,2'-thiazolidin]-2-one","","- C16 H20 N6 O S -","- C16 H20 N6 O S -","- C64 H80 N24 O4 S4 -","4","1","","Rainoldi, Giulia; Begnini, Fabio; de Munnik, Mariska; Lo Presti, Leonardo; Vande Velde, Christophe M. L.; Orru, Romano; Lesma, Giordano; Ruijter, Eelco; Silvani, Alessandra","Sequential Multicomponent Strategy for the Diastereoselective Synthesis of Densely Functionalized Spirooxindole-Fused Thiazolidines.","ACS combinatorial science","2018","20","2","98","105","10.1021/acscombsci.7b00179","","","1.54184","CuKα","","0.0542","0.0512","","","0.1384","0.1423","","","","","","1.036","","","","has coordinates","227510","2020-10-21","18:00:00",""
"4514376","19.435","0.0003","13.112","0.0004","9.575","0.0006","90","","91.632","0.0013","90","","2439.02","0.17","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N-(tert-butyl)-3'-(cyclohexanecarbonyl)-1-methyl -2-oxospiro[indoline-3,2'-thiazolidine]-4'-carboxamide","","- C23 H33 N3 O4 S -","- C23 H33 N3 O4 S -","- C92 H132 N12 O16 S4 -","4","1","","Rainoldi, Giulia; Begnini, Fabio; de Munnik, Mariska; Lo Presti, Leonardo; Vande Velde, Christophe M. L.; Orru, Romano; Lesma, Giordano; Ruijter, Eelco; Silvani, Alessandra","Sequential Multicomponent Strategy for the Diastereoselective Synthesis of Densely Functionalized Spirooxindole-Fused Thiazolidines.","ACS combinatorial science","2018","20","2","98","105","10.1021/acscombsci.7b00179","","","0.71073","MoKα","","0.0528","0.0388","","","0.106","0.1158","","","","","","1.052","","","","has coordinates","227510","2020-10-21","18:00:00",""
"4514399","12.1203","0.0005","12.6914","0.0006","14.9284","0.0005","92.955","0.003","104.279","0.003","112.139","0.004","2034.44","0.16","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H19 N5 O5 -","- C23 H19 N5 O5 -","- C92 H76 N20 O20 -","4","2","","Madhavachary, Rudrakshula; Zarganes-Tzitzikas, Tryfon; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander","Synthesis of Highly Substituted Imidazole Uracil Containing Molecules via Ugi-4CR and Passerini-3CR.","ACS combinatorial science","2018","20","4","192","196","10.1021/acscombsci.7b00145","","","1.54184","CuKα","","0.0889","0.0782","","","0.237","0.2446","","","","","","1.112","","","","has coordinates","254431","2020-10-21","18:00:00",""
"4514905","5.7293","0.0001","15.1954","0.0003","18.1245","0.0005","90","","96.688","0.002","90","","1567.16","0.06","294.4","0.2","294.4","0.2","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C21 H14 O2 S -","- C21 H14 O2 S -","- C84 H56 O8 S4 -","4","1","","Singh, Dileep Kumar; Jang, Kyungkuk; Kim, Jinhwang; Lee, Jeeyeon; Kim, Ikyon","Intramolecular Electrophilic Cyclization Approach to 6-Substituted Naphtho[2,1- b]benzofurans: Novel Dual-State Emissive Fluorophores with Blue Emission.","ACS combinatorial science","2019","21","5","408","416","10.1021/acscombsci.9b00006","","x-ray","1.54184","CuKα","","0.0336","0.0322","","","0.0923","0.0949","","","","","","1.059","","","","has coordinates","220066","2020-10-21","18:00:00",""
"4514906","29.608","0.003","7.135","0.0009","10.0478","0.0011","90","","90","0.004","90","","2122.6","0.4","296","2","296","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C13 H9 F N2 -","- C13 H9 F N2 -","- C104 H72 F8 N16 -","8","1","","Mishra, Nidhi; Singh, Anoop S.; Agrahari, Anand K.; Singh, Sumit K.; Singh, Mala; Tiwari, Vinod K.","Synthesis of Benz-Fused Azoles via C-Heteroatom Coupling Reactions Catalyzed by Cu(I) in the Presence of Glycosyltriazole Ligands.","ACS combinatorial science","2019","21","5","389","399","10.1021/acscombsci.9b00004","","","0.71073","MoKα","","0.1071","0.054","","","0.1306","0.1762","","","","","","1.011","","","","has coordinates","220067","2020-10-21","18:00:00",""
"4514907","5.4865","0.0002","19.6475","0.0005","20.5452","0.0006","90","","90","","90","","2214.69","0.12","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C24 H27 N3 O5 -","- C24 H27 N3 O5 -","- C96 H108 N12 O20 -","4","1","","Mishra, Nidhi; Singh, Anoop S.; Agrahari, Anand K.; Singh, Sumit K.; Singh, Mala; Tiwari, Vinod K.","Synthesis of Benz-Fused Azoles via C-Heteroatom Coupling Reactions Catalyzed by Cu(I) in the Presence of Glycosyltriazole Ligands.","ACS combinatorial science","2019","21","5","389","399","10.1021/acscombsci.9b00004","","x-ray","0.71073","MoKα","","0.0389","0.0334","","","0.0763","0.0802","","","","","","0.979","","","","has coordinates","220068","2020-10-21","18:00:00",""
"4514908","19.735","0.009","5.187","0.003","25.427","0.015","90","","110.875","0.013","90","","2432","2","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H9 N3 O2 S -","- C13 H9 N3 O2 S -","- C104 H72 N24 O16 S8 -","8","2","","Mishra, Nidhi; Singh, Anoop S.; Agrahari, Anand K.; Singh, Sumit K.; Singh, Mala; Tiwari, Vinod K.","Synthesis of Benz-Fused Azoles via C-Heteroatom Coupling Reactions Catalyzed by Cu(I) in the Presence of Glycosyltriazole Ligands.","ACS combinatorial science","2019","21","5","389","399","10.1021/acscombsci.9b00004","","","0.71073","MoKα","","0.0997","0.0564","","","0.144","0.1733","","","","","","0.985","","","","has coordinates","220069","2020-10-21","18:00:00",""
"4514909","28.396","0.003","4.995","0.0005","20.877","0.002","90","","106.921","0.003","90","","2833","0.5","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C16 H14 N2 O S -","- C16 H14 N2 O S -","- C128 H112 N16 O8 S8 -","8","1","","Barve, Indrajeet J.; Chang, Wong-Jin; Lin, Yen-Tzu; Thikekar, Tushar Ulhas; Sun, Chung-Ming","Base Controlled Three-Component Regioselective Synthesis of 2-Imino Thiazolines and 2-Thioxoimidazolin-4-ones.","ACS combinatorial science","2019","21","4","269","275","10.1021/acscombsci.8b00152","","","0.71073","MoKα","","0.1083","0.0834","","","0.2062","0.2302","","","","","","1.045","","","","has coordinates,has disorder","220070","2020-10-21","18:00:00",""
"4514910","10.0749","0.0003","10.0749","0.0003","24.547","0.001","90","","90","","90","","2491.61","0.15","200","2","200","2","","","","","","","","5","P 41","P 4w","76","","","","- C31 H26 N2 O2 S -","- C31 H26 N2 O2 S -","- C124 H104 N8 O8 S4 -","4","1","","Barve, Indrajeet J.; Chang, Wong-Jin; Lin, Yen-Tzu; Thikekar, Tushar Ulhas; Sun, Chung-Ming","Base Controlled Three-Component Regioselective Synthesis of 2-Imino Thiazolines and 2-Thioxoimidazolin-4-ones.","ACS combinatorial science","2019","21","4","269","275","10.1021/acscombsci.8b00152","","","0.71073","MoKα","","0.0714","0.0418","","","0.0765","0.0869","","","","","","0.979","","","","has coordinates","220071","2020-10-21","18:00:00",""
"4514911","12.6875","0.0016","11.3244","0.0014","26.09","0.003","90","","90","","90","","3748.6","0.8","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C21 H22 N2 O2 S -","- C21 H22 N2 O2 S -","- C168 H176 N16 O16 S8 -","8","1","","Barve, Indrajeet J.; Chang, Wong-Jin; Lin, Yen-Tzu; Thikekar, Tushar Ulhas; Sun, Chung-Ming","Base Controlled Three-Component Regioselective Synthesis of 2-Imino Thiazolines and 2-Thioxoimidazolin-4-ones.","ACS combinatorial science","2019","21","4","269","275","10.1021/acscombsci.8b00152","","","0.71073","MoKα","","0.0578","0.0389","","","0.082","0.0904","","","","","","1.025","","","","has coordinates","220072","2020-10-21","18:00:00",""
"4514912","5.4995","0.0011","18.143","0.004","22.295","0.005","90","","90","","90","","2224.5","0.8","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C25 H27 N3 O6 -","- C25 H27 N3 O6 -","- C100 H108 N12 O24 -","4","1","","Liu, Shih-I; Haung, Jia-Yun; Barve, Indrajeet J.; Huang, Sheng-Cih; Sun, Chung-Ming","Enantioselective Synthesis of Hydantoin and Diketopiperazine-Fused Tetrahydroisoquinolines via Pictet-Spengler Reaction.","ACS combinatorial science","2019","21","4","336","344","10.1021/acscombsci.9b00005","","","1.54178","CuKα","","0.0629","0.056","","","0.1442","0.1595","","","","","","1.082","","","","has coordinates","220073","2020-10-21","18:00:00",""
"4514913","14.811","0.0013","16.4734","0.0014","19.615","0.0016","100.872","0.003","90.005","0.004","111.647","0.004","4355.7","0.7","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C23 H23 N2 O4 S -","- C24 H25.25 N2 O4 S -","- C192 H202 N16 O32 S8 -","8","4","","Liu, Shih-I; Haung, Jia-Yun; Barve, Indrajeet J.; Huang, Sheng-Cih; Sun, Chung-Ming","Enantioselective Synthesis of Hydantoin and Diketopiperazine-Fused Tetrahydroisoquinolines via Pictet-Spengler Reaction.","ACS combinatorial science","2019","21","4","336","344","10.1021/acscombsci.9b00005","","","1.54178","CuKα","","0.0683","0.0637","","","0.1616","0.1661","","","","","","1.021","","","","has coordinates,has disorder","220074","2020-10-21","18:00:00",""
"4514914","8.2378","0.0004","8.6386","0.0004","12.0226","0.0006","90","","99.287","0.003","90","","844.35","0.07","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C19 H20 N2 O6 -","- C19 H20 N2 O6 -","- C38 H40 N4 O12 -","2","1","","Liu, Shih-I; Haung, Jia-Yun; Barve, Indrajeet J.; Huang, Sheng-Cih; Sun, Chung-Ming","Enantioselective Synthesis of Hydantoin and Diketopiperazine-Fused Tetrahydroisoquinolines via Pictet-Spengler Reaction.","ACS combinatorial science","2019","21","4","336","344","10.1021/acscombsci.9b00005","","","1.54178","CuKα","","0.0282","0.0276","","","0.0731","0.0738","","","","","","1.043","","","","has coordinates","220075","2020-10-21","18:00:00",""
"4514915","8.2567","0.0002","10.4077","0.0003","20.4581","0.0005","90","","90","","90","","1758.03","0.08","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H20 N2 O6 -","- C19 H20 N2 O6 -","- C76 H80 N8 O24 -","4","1","","Liu, Shih-I; Haung, Jia-Yun; Barve, Indrajeet J.; Huang, Sheng-Cih; Sun, Chung-Ming","Enantioselective Synthesis of Hydantoin and Diketopiperazine-Fused Tetrahydroisoquinolines via Pictet-Spengler Reaction.","ACS combinatorial science","2019","21","4","336","344","10.1021/acscombsci.9b00005","","","1.54178","CuKα","","0.0272","0.027","","","0.0701","0.0702","","","","","","1.075","","","","has coordinates","220076","2020-10-21","18:00:00",""
"4514916","7.6852","0.0002","10.0944","0.0002","15.8894","0.0003","102.737","0.002","102.286","0.002","100.664","0.004","1139.46","0.05","295","","295","","","","","","","","","5","P -1","-P 1","2","","","","- C26 H24 N2 O3 Se -","- C26 H24 N2 O3 Se -","- C52 H48 N4 O6 Se2 -","2","1","","Vyhivskyi, Oleksandr; Dlin, Egor A.; Finko, Alexander V.; Stepanova, Saiyyna P.; Ivanenkov, Yan A.; Skvortsov, Dmitry A.; Mironov, Andrei V.; Zyk, Nikolay V.; Majouga, Alexander G.; Beloglazkina, Elena K.","Copper-Promoted C-Se Cross-Coupling of 2-Selenohydantoins with Arylboronic Acids in an Open Flask.","ACS combinatorial science","2019","21","6","456","464","10.1021/acscombsci.9b00021","","","1.54178","CuKα","","0.041","0.041","","","0.0588","0.0588","","","","1.11","1.11","1.11","","","","has coordinates","220077","2020-10-21","18:00:00",""
"4514917","5.7091","0.0002","11.1223","0.0004","12.4991","0.0005","105.121","0.003","101.686","0.003","98.661","0.003","732.73","0.05","295","","293","","","","","","","","","5","P -1","-P 1","2","","","","- C15 H16 N2 O2 Se -","- C15 H16 N2 O2 Se -","- C30 H32 N4 O4 Se2 -","2","1","","Vyhivskyi, Oleksandr; Dlin, Egor A.; Finko, Alexander V.; Stepanova, Saiyyna P.; Ivanenkov, Yan A.; Skvortsov, Dmitry A.; Mironov, Andrei V.; Zyk, Nikolay V.; Majouga, Alexander G.; Beloglazkina, Elena K.","Copper-Promoted C-Se Cross-Coupling of 2-Selenohydantoins with Arylboronic Acids in an Open Flask.","ACS combinatorial science","2019","21","6","456","464","10.1021/acscombsci.9b00021","","","1.54178","CuKα","","0.0418","0.0347","","","0.049","0.051","","","","1.13","1.13","1.05","","","","has coordinates","220078","2020-10-21","18:00:00",""
"4514918","14.3159","0.0001","10.6004","0.0001","12.1334","0.0001","90","","98.394","0.001","90","","1821.57","0.03","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C20 H23 N5 O -","- C20 H23 N5 O -","- C80 H92 N20 O4 -","4","1","","Junaid, Ahmad; Lim, Felicia Phei Lin; Tiekink, Edward R. T.; Dolzhenko, Anton V.","New One-Pot Synthesis of 1,3,5-Triazines: Three-Component Condensation, Dimroth Rearrangement, and Dehydrogenative Aromatization.","ACS combinatorial science","2019","21","7","548","555","10.1021/acscombsci.9b00079","","","1.54178","CuKα","","0.0343","0.0327","","","0.0851","0.0868","","","","","","1.046","","","","has coordinates","220079","2020-10-21","18:00:00",""
"4514919","8.9672","0.0003","13.9684","0.0005","14.9369","0.0005","90.013","0.002","90.036","0.002","96.329","0.002","1859.55","0.11","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C21 H16 F3 N4 -","- C21 H17 F3 N4 -","- C84 H68 F12 N16 -","4","2","","He, Qiu-Xing; Liang, Yao-Feng; Xu, Chang; Yao, Xiao-Kun; Cao, Hua; Yao, Hua-Gang","Highly Regioselective, Acid-Catalyzed, Three-Component Cascade Reaction for the Synthesis of 2-aminopyridine-Decorated Imidazo[1,2- a]pyridine.","ACS combinatorial science","2019","21","3","149","153","10.1021/acscombsci.8b00149","","","0.71073","MoKα","","0.0909","0.0766","","","0.2269","0.2454","","","","","","1.049","","","","has coordinates","220080","2020-10-21","18:00:00",""
"4515830","12.5286","0.0009","9.981","0.0006","16.3134","0.0014","90","","107.132","0.008","90","","1949.4","0.3","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C23 H16 N4 O -","- C23 H16 N4 O -","- C92 H64 N16 O4 -","4","1","","Panda, Subhankar; Pradhan, Nirmalya; Manna, Debasis","Ring-Opening of Indoles: An Unconventional Route for the Transformation of Indoles to 1 H-Pyrazoles Using Lewis Acid.","ACS combinatorial science","2018","20","10","573","578","10.1021/acscombsci.8b00071","","","0.71073","MoKα","","0.1314","0.0644","","","0.1289","0.1759","","","","","","1.024","","","","has coordinates","288256","2023-12-12","15:52:13",""
"4515831","8.6461","0.0003","9.1906","0.0003","20.9044","0.0008","90","","90","","90","","1661.12","0.1","293","2","293.15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C21 H16 N2 O3 -","- C21 H16 N2 O3 -","- C84 H64 N8 O12 -","4","1","","Lei, Jie; Xu, Zhi-Gang; Tang, Dian-Yong; Li, Yong; Xu, Jia; Li, Hong-Yu; Zhu, Jin; Chen, Zhong-Zhu","Acid-Promoted One-Pot Synthesis of Substituted Furan and 6-Methylpyrazin-2(1 H)-one Derivatives via Allene Intermediate Formed in Situ.","ACS combinatorial science","2018","20","5","292","297","10.1021/acscombsci.8b00005","","x-ray","0.71073","MoKα","","0.0587","0.0446","","","0.0882","0.0961","","","","","","1.043","","","","has coordinates","225931","2020-10-21","18:00:00",""
"4515832","14.7666","0.0012","20.376","0.0011","7.0357","0.0004","90","","90","","90","","2116.9","0.2","123","2","123","2","","","","","","","","4","I b a 2","I 2 -2c","45","","","","- C13 H11 N3 O -","- C13 H11 N3 O -","- C104 H88 N24 O8 -","8","1","","Schmitt, Daniel C.; Niljianskul, Nootaree; Sach, Neal W.; Trujillo, John I.","A Parallel Approach to 7-(Hetero)arylpyrazolo[1,5- a]pyrimidin-5-ones.","ACS combinatorial science","2018","20","5","256","260","10.1021/acscombsci.8b00032","","","1.54178","CuKα","","0.0251","0.0244","","","0.0618","0.0626","","","","","","1.069","","","","has coordinates","225932","2020-10-21","18:00:00",""
"4515833","3.9214","0.0003","11.8486","0.001","13.0394","0.0011","63.424","0.002","86.421","0.002","87.903","0.002","540.76","0.08","123","2","123","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H8 Br N3 O -","- C12 H8 Br N3 O -","- C24 H16 Br2 N6 O2 -","2","1","","Schmitt, Daniel C.; Niljianskul, Nootaree; Sach, Neal W.; Trujillo, John I.","A Parallel Approach to 7-(Hetero)arylpyrazolo[1,5- a]pyrimidin-5-ones.","ACS combinatorial science","2018","20","5","256","260","10.1021/acscombsci.8b00032","","","1.54178","CuKα","","0.0207","0.0205","","","0.0526","0.0527","","","","","","1.046","","","","has coordinates","225933","2020-10-21","18:00:00",""
"4515834","10.0456","0.0008","7.8337","0.0006","21.6495","0.0016","90","","100.829","0.003","90","","1673.4","0.2","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 F3 N3 O -","- C20 H14 F3 N3 O -","- C80 H56 F12 N12 O4 -","4","1","","Schmitt, Daniel C.; Niljianskul, Nootaree; Sach, Neal W.; Trujillo, John I.","A Parallel Approach to 7-(Hetero)arylpyrazolo[1,5- a]pyrimidin-5-ones.","ACS combinatorial science","2018","20","5","256","260","10.1021/acscombsci.8b00032","","","1.54178","CuKα","","0.0465","0.0411","","","0.1089","0.1137","","","","","","1.042","","","","has coordinates","225934","2020-10-21","18:00:00",""
"4515835","9.3064","0.0006","9.4101","0.0006","12.8642","0.0008","90.662","0.002","105.308","0.002","100.426","0.002","1066.57","0.12","123","2","123","2","","","","","","","","4","P -1","-P 1","2","","","","- C13 H11 N3 O -","- C13 H11 N3 O -","- C52 H44 N12 O4 -","4","2","","Schmitt, Daniel C.; Niljianskul, Nootaree; Sach, Neal W.; Trujillo, John I.","A Parallel Approach to 7-(Hetero)arylpyrazolo[1,5- a]pyrimidin-5-ones.","ACS combinatorial science","2018","20","5","256","260","10.1021/acscombsci.8b00032","","","1.54178","CuKα","","0.045","0.0399","","","0.1167","0.1213","","","","","","1.093","","","","has coordinates","225935","2020-10-21","18:00:00",""
"4515836","13.3492","0.0006","13.7951","0.0007","15.3909","0.0008","92.125","0.004","104.408","0.004","101.959","0.004","2673.8","0.2","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C54 H68 N10 O8 S2 -","- C54 H57.8784 N10 O8 S2 -","- C108 H115.757 N20 O16 S4 -","2","1","","Madhavachary, Rudrakshula; Zarganes-Tzitzikas, Tryfon; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander","Synthesis of Highly Substituted Imidazole Uracil Containing Molecules via Ugi-4CR and Passerini-3CR.","ACS combinatorial science","2018","20","4","192","196","10.1021/acscombsci.7b00145","","x-ray","1.54184","CuKα","","0.1132","0.094","","","0.2451","0.2633","","","","","","1.029","","","","has coordinates,has disorder","225936","2020-10-21","18:00:00",""
"4515837","29.879","0.006","10.897","0.002","9.1788","0.0018","90","","90","","90","","2988.5","1","298","2","298","2","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C31 H27 Cl2 N3 O3 S -","- C31 H27 Cl2 N3 O3 S -","- C124 H108 Cl8 N12 O12 S4 -","4","1","","Parhizkar, Golnaz; Khosropour, Ahmad Reza; Mohammadpoor-Baltork, Iraj; Parhizkar, Elahehnaz; Amiri Rudbari, Hadi","CsF-Catalyzed Transannulation Reaction of Oxazolones: Diastereoselective Synthesis of Diversified trans- N-(6-Oxo-1,4,5,6-tetrahydropyrimidin-5-yl)benzamides with Arylidene Azlactones and Amidines.","ACS combinatorial science","2018","20","6","358","365","10.1021/acscombsci.8b00027","","","0.71073","MoKα","","0.0945","0.0348","","","0.058","0.0686","","","","","","0.631","","","","has coordinates,has disorder","225937","2020-10-21","18:00:00",""
"4515838","15.722","0.002","5.7944","0.0007","13.6813","0.0017","90","","100.711","0.005","90","","1224.6","0.3","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H14 N2 O -","- C15 H14 N2 O -","- C60 H56 N8 O4 -","4","1","","Rao, R. Nishanth; Mm, Balamurali; Maiti, Barnali; Thakuria, Ranjit; Chanda, Kaushik","Efficient Access to Imidazo[1,2- a]pyridines/pyrazines/pyrimidines via Catalyst-Free Annulation Reaction under Microwave Irradiation in Green Solvent.","ACS combinatorial science","2018","20","3","164","171","10.1021/acscombsci.7b00173","","","0.71073","MoKα","","0.0971","0.0696","","","0.2214","0.2379","","","","","","1.17","","","","has coordinates","225938","2020-10-21","18:00:00",""
"4515839","16.355","0.004","7.4111","0.0017","27.977","0.006","90","","90","","90","","3391.1","1.3","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C21 H20 N2 O2 -","- C21 H20 N2 O2 -","- C168 H160 N16 O16 -","8","1","","Wu, Tz-Yi; Dhole, Sandip; Selvaraju, Manikandan; Sun, Chung-Ming","Regioselective Synthesis of Pyranone-Fused Indazoles via Reductive Cyclization and Alkyne Insertion.","ACS combinatorial science","2018","20","3","156","163","10.1021/acscombsci.7b00170","","","0.71073","MoKα","","0.1475","0.0643","","","0.1394","0.1725","","","","","","1.012","","","","has coordinates","225939","2020-10-21","18:00:00",""
"4515840","11.032","0.004","14.107","0.005","15.819","0.006","75.643","0.007","83.233","0.007","77.531","0.007","2323.4","1.5","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H22 N2 O3 -","- C30 H22 N2 O3 -","- C120 H88 N8 O12 -","4","2","","Wu, Tz-Yi; Dhole, Sandip; Selvaraju, Manikandan; Sun, Chung-Ming","Regioselective Synthesis of Pyranone-Fused Indazoles via Reductive Cyclization and Alkyne Insertion.","ACS combinatorial science","2018","20","3","156","163","10.1021/acscombsci.7b00170","","","0.71073","MoKα","","0.2073","0.0913","","","0.2307","0.2968","","","","","","1.005","","","","has coordinates","225940","2020-10-21","18:00:00",""
"4515841","5.8579","0.0005","7.7589","0.0006","27.231","0.002","90","","90.708","0.003","90","","1237.58","0.17","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H12 N2 O2 S -","- C14 H12 N2 O2 S -","- C56 H48 N8 O8 S4 -","4","1","","Wu, Tz-Yi; Dhole, Sandip; Selvaraju, Manikandan; Sun, Chung-Ming","Regioselective Synthesis of Pyranone-Fused Indazoles via Reductive Cyclization and Alkyne Insertion.","ACS combinatorial science","2018","20","3","156","163","10.1021/acscombsci.7b00170","","","0.71073","MoKα","","0.0477","0.0342","","","0.0764","0.0833","","","","","","1.043","","","","has coordinates,has disorder","225941","2020-10-21","18:00:00",""
"4515842","14.7787","0.0006","5.9377","0.0002","16.8849","0.0007","90","","107.428","0.002","90","","1413.66","0.1","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C33 H39 N O4 -","- C33 H39 N O4 -","- C66 H78 N2 O8 -","2","1","","Nongthombam, Geetmani Singh; Borah, Kasmika; Muinao, Thingreila; Silla, Yumnam; Pal, Mintu; Deka Boruah, Hari Prasanna; Boruah, Romesh Chandra","Synthesis of D-Ring Annulated Pyridosteroids from β-Formyl Enamides and Their Biological Evaluations.","ACS combinatorial science","2019","21","1","11","27","10.1021/acscombsci.8b00140","","","0.71073","MoKα","","0.08","0.0552","","","0.1371","0.1547","","","","","","1.0335","","","","has coordinates","225942","2020-10-21","18:00:00",""
"4516795","14.612","0.003","31.468","0.006","12.38","0.003","90","","90.29","0.03","90","","5692","2","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C34 H34 N2 O4 -","- C34 H34 N2 O4 -","- C272 H272 N16 O32 -","8","2","","Asadi, Beheshteh; Landarani-Isfahani, Amir; Mohammadpoor-Baltork, Iraj; Tangestaninejad, Shahram; Moghadam, Majid; Mirkhani, Valiollah; Amiri Rudbari, Hadi","Diastereoselective Synthesis of Symmetrical and Unsymmetrical Tetrahydropyridines Catalyzed by Bi(III) Immobilized on Triazine Dendrimer Stabilized Magnetic Nanoparticles.","ACS combinatorial science","2017","19","6","356","364","10.1021/acscombsci.6b00180","","","0.71073","MoKα","","0.1688","0.0688","","","0.1552","0.1822","","","","","","0.829","","","","has coordinates","239543","2020-10-21","18:00:00",""
"4516796","10.4094","0.0005","11.0413","0.0005","23.4593","0.0011","90","","93.015","0.002","90","","2692.5","0.2","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","(Z)-5''-(2-Chlorobenzylidene)-7'-(2-chlorophenyl)-7',7a'-dihydro- 1'H,2''H,3'H-dispiro[indoline-3,5'-pyrrolo[1,2-c]thiazole-6',3''- thiophene]-2,4'' (5''H)-dione","(Z)-5''-(2-Chlorobenzylidene)-7'-(2-chlorophenyl)-7',7a'-dihydro- 1'H,2''H,3'H-dispiro[indoline-3,5'-pyrrolo[1,2-c]thiazole-6',3''- thiophene]-2,4'' (5''H)-dione","","- C29 H22 Cl2 N2 O2 S2 -","- C29 H22 Cl2 N2 O2 S2 -","- C116 H88 Cl8 N8 O8 S8 -","4","1","","Anusha Rani, Mani; Vivek Kumar, Sundaravel; Malathi, Karuppiah; Muthu, Muthumani; Almansour, Abdulrahman I.; Suresh Kumar, Raju; Ranjith Kumar, Raju","A One-Pot Multicomponent 1,3-Dipolar Cycloaddition Strategy: Combinatorial Synthesis of Dihydrothiophenone-Engrafted Dispiro Hybrid Heterocycles.","ACS combinatorial science","2017","19","5","308","314","10.1021/acscombsci.6b00186","","","0.71073","MoKα","","0.0772","0.0514","","","0.1908","0.2402","","","","","","0.967","","","","has coordinates","239544","2020-10-21","18:00:00",""
"4516797","15.978","0.002","11.3704","0.0014","19.168","0.002","90","","90","","90","","3482.4","0.7","99","2","99","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C21 H19 N3 O3 -","- C21 H19 N3 O3 -","- C168 H152 N24 O24 -","8","1","","Yao, Po-Hsin Eric; Kumar, Sunil; Liu, Yu-Li; Fang, Chiu-Ping; Liu, Chia-Chen; Sun, Chung-Ming","Diversity-Oriented Synthesis of Coumarin-Linked Benzimidazoles via a One-Pot, Three-Step, Intramolecular Knoevenagel Cyclization.","ACS combinatorial science","2017","19","4","271","275","10.1021/acscombsci.7b00004","","","0.71073","MoKα","","0.0592","0.0446","","","0.1159","0.1271","","","","","","1.021","","","","has coordinates","239545","2020-10-21","18:00:00",""
"4517187","15.9136","0.0005","8.7495","0.0003","17.2835","0.0006","90","","112.471","0.001","90","","2223.77","0.13","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H24 N4 O S -","- C27 H24 N4 O S -","- C108 H96 N16 O4 S4 -","4","1","","Lu, Hsueh-Yuan; Barve, Indrajeet J.; Selvaraju, Manikandan; Sun, Chung-Ming","One-Pot Synthesis of Unsymmetrical Bis-Heterocycles: Benzimidazole-, Benzoxazole-, and Benzothiazole-Linked Thiazolidines.","ACS combinatorial science","2019","","","","","10.1021/acscombsci.9b00161","","","0.71073","MoKα","","0.0411","0.032","","","0.091","0.1091","","","","","","1.188","","","","has coordinates","245079","2020-10-21","18:00:00",""
"4517341","7.7692","0.0007","10.2212","0.001","11.985","0.0014","88.69","0.007","79.375","0.009","70.875","0.008","883.07","0.16","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","","","- C19 H12 Cl Cu N3 O5 -","- C19 H12 Cl Cu N3 O5 -","- C38 H24 Cl2 Cu2 N6 O10 -","2","1","","Kordestani, Nazanin; Rudbari, Hadi Amiri; Fernandes, Alexandra R.; Raposo, Luís R; Baptista, Pedro V.; Ferreira, Daniela; Bruno, Giuseppe; Bella, Giovanni; Scopelliti, Rosario; Braun, Jason D.; Herbert, David E.; Blacque, Olivier","Antiproliferative Activities of Diimine-Based Mixed Ligand Copper(II) Complexes.","ACS combinatorial science","2020","","","","","10.1021/acscombsci.9b00202","","","0.71073","MoKα","","0.0559","0.0465","","","0.1151","0.123","","","","","","1.093","","","","has coordinates","247207","2020-10-21","18:00:00",""
"4517342","9.501","0.0006","12.0141","0.0007","16.0425","0.0009","90","","104.212","0.002","90","","1775.14","0.18","150","2","150","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C17 H11 Br Cl Cu N3 O5 -","- C17 H11 Br Cl Cu N3 O5 -","- C68 H44 Br4 Cl4 Cu4 N12 O20 -","4","1","","Kordestani, Nazanin; Rudbari, Hadi Amiri; Fernandes, Alexandra R.; Raposo, Luís R; Baptista, Pedro V.; Ferreira, Daniela; Bruno, Giuseppe; Bella, Giovanni; Scopelliti, Rosario; Braun, Jason D.; Herbert, David E.; Blacque, Olivier","Antiproliferative Activities of Diimine-Based Mixed Ligand Copper(II) Complexes.","ACS combinatorial science","2020","","","","","10.1021/acscombsci.9b00202","","","0.71073","MoKα","","0.0651","0.0447","","","0.0909","0.0995","","","","","","1.051","","","","has coordinates,has disorder","247208","2020-10-21","18:00:00",""
"4517343","9.0204","0.0003","12.282","0.0004","16.5426","0.0006","90","","103.404","0.003","90","","1782.81","0.11","140","0.1","140","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C17 H11 Cl2 Cu N3 O5 -","- C17 H11 Cl2 Cu N3 O5 -","- C68 H44 Cl8 Cu4 N12 O20 -","4","1","","Kordestani, Nazanin; Rudbari, Hadi Amiri; Fernandes, Alexandra R.; Raposo, Luís R; Baptista, Pedro V.; Ferreira, Daniela; Bruno, Giuseppe; Bella, Giovanni; Scopelliti, Rosario; Braun, Jason D.; Herbert, David E.; Blacque, Olivier","Antiproliferative Activities of Diimine-Based Mixed Ligand Copper(II) Complexes.","ACS combinatorial science","2020","","","","","10.1021/acscombsci.9b00202","","x-ray","1.54184","CuKα","","0.0782","0.0744","","","0.1689","0.171","","","","","","1.188","","","","has coordinates,has disorder","247209","2020-10-21","18:00:00",""
"4517344","9.4571","0.0003","12.0889","0.0003","16.1386","0.0005","90","","104.155","0.003","90","","1789.04","0.09","140","0.1","140","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C17 H11 Br2 Cu N3 O5 -","- C17 H11 Br2 Cu N3 O5 -","- C68 H44 Br8 Cu4 N12 O20 -","4","1","","Kordestani, Nazanin; Rudbari, Hadi Amiri; Fernandes, Alexandra R.; Raposo, Luís R; Baptista, Pedro V.; Ferreira, Daniela; Bruno, Giuseppe; Bella, Giovanni; Scopelliti, Rosario; Braun, Jason D.; Herbert, David E.; Blacque, Olivier","Antiproliferative Activities of Diimine-Based Mixed Ligand Copper(II) Complexes.","ACS combinatorial science","2020","","","","","10.1021/acscombsci.9b00202","","x-ray","1.54184","CuKα","","0.0504","0.0482","","","0.1405","0.1428","","","","","","1.082","","","","has coordinates,has disorder","247211","2020-10-21","18:00:00",""
"4517345","11.1024","0.0006","9.8747","0.0005","16.2535","0.001","90","","105.997","0.006","90","","1712.92","0.17","140","0.1","140","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C34 H24 Cl2 Cu2 N6 O10 -","- C34 H24 Cl2 Cu2 N6 O10 -","- C68 H48 Cl4 Cu4 N12 O20 -","2","0.5","","Kordestani, Nazanin; Rudbari, Hadi Amiri; Fernandes, Alexandra R.; Raposo, Luís R; Baptista, Pedro V.; Ferreira, Daniela; Bruno, Giuseppe; Bella, Giovanni; Scopelliti, Rosario; Braun, Jason D.; Herbert, David E.; Blacque, Olivier","Antiproliferative Activities of Diimine-Based Mixed Ligand Copper(II) Complexes.","ACS combinatorial science","2020","","","","","10.1021/acscombsci.9b00202","","x-ray","1.54184","CuKα","","0.0579","0.0513","","","0.135","0.1425","","","","","","1.05","","","","has coordinates","247212","2020-10-21","18:00:00",""
"4517346","8.3749","0.0004","9.8223","0.0005","10.502","0.0005","97.603","0.002","112.314","0.002","96.478","0.002","779.56","0.07","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C17 H13 Cu N3 O5 -","- C17 H13 Cu N3 O5 -","- C34 H26 Cu2 N6 O10 -","2","1","","Kordestani, Nazanin; Rudbari, Hadi Amiri; Fernandes, Alexandra R.; Raposo, Luís R; Baptista, Pedro V.; Ferreira, Daniela; Bruno, Giuseppe; Bella, Giovanni; Scopelliti, Rosario; Braun, Jason D.; Herbert, David E.; Blacque, Olivier","Antiproliferative Activities of Diimine-Based Mixed Ligand Copper(II) Complexes.","ACS combinatorial science","2020","","","","","10.1021/acscombsci.9b00202","","","0.71073","MoKα","","0.0428","0.0319","","","0.0685","0.0735","","","","","","1.046","","","","has coordinates","247213","2020-10-21","18:00:00",""
"4517347","11.2956","0.0007","9.8232","0.0006","16.4469","0.0011","90","","105.989","0.003","90","","1754.33","0.19","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C17 H12 Br Cu N3 O5 -","- C17 H12 Br Cu N3 O5 -","- C68 H48 Br4 Cu4 N12 O20 -","4","1","","Kordestani, Nazanin; Rudbari, Hadi Amiri; Fernandes, Alexandra R.; Raposo, Luís R; Baptista, Pedro V.; Ferreira, Daniela; Bruno, Giuseppe; Bella, Giovanni; Scopelliti, Rosario; Braun, Jason D.; Herbert, David E.; Blacque, Olivier","Antiproliferative Activities of Diimine-Based Mixed Ligand Copper(II) Complexes.","ACS combinatorial science","2020","","","","","10.1021/acscombsci.9b00202","","","0.71073","MoKα","","0.0674","0.0435","","","0.0991","0.1145","","","","","","1.056","","","","has coordinates","247214","2020-10-21","18:00:00",""
"4517348","8.8193","0.0002","8.9176","0.0002","11.4613","0.0002","94.706","0.002","111.477","0.002","95.805","0.002","827.58","0.03","140","0.1","140","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C19 H13 Cu N3 O5 -","- C19 H13 Cu N3 O5 -","- C38 H26 Cu2 N6 O10 -","2","1","","Kordestani, Nazanin; Rudbari, Hadi Amiri; Fernandes, Alexandra R.; Raposo, Luís R; Baptista, Pedro V.; Ferreira, Daniela; Bruno, Giuseppe; Bella, Giovanni; Scopelliti, Rosario; Braun, Jason D.; Herbert, David E.; Blacque, Olivier","Antiproliferative Activities of Diimine-Based Mixed Ligand Copper(II) Complexes.","ACS combinatorial science","2020","","","","","10.1021/acscombsci.9b00202","","x-ray","1.54184","CuKα","","0.0266","0.0255","","","0.0678","0.0687","","","","","","1.061","","","","has coordinates","247215","2020-10-21","18:00:00",""
"4517741","10.2675","0.0001","14.2614","0.0001","12.6118","0.0001","90","","103.552","0.001","90","","1795.31","0.03","130","2","130","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 N5 O2 -","- C22 H17 N5 O2 -","- C88 H68 N20 O8 -","4","1","","Li, Jingyao; Di Lorenzo, Vincenzo; Patil, Pravin; Ruiz Moreno, Angel J.; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Velasco-Velázquez, Marco A; Dömling, Alexander","Scaffolding-induced property modulation of chemical space.","ACS combinatorial science","2020","","","","","10.1021/acscombsci.0c00072","","","1.54184","CuKα","","0.0364","0.0344","","","0.0892","0.091","","","","","","1.035","","","","has coordinates","252993","2020-10-21","18:00:00",""
"4517742","6.375","0.0001","20.0436","0.0007","24.657","0.0009","100.604","0.003","97.291","0.002","98.132","0.002","3027.57","0.17","130","2","130","2","","","","","","","","4","P -1","-P 1","2","","","","- C24 H21 N5 O2 -","- C24 H21 N5 O2 -","- C144 H126 N30 O12 -","6","3","","Li, Jingyao; Di Lorenzo, Vincenzo; Patil, Pravin; Ruiz Moreno, Angel J.; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Velasco-Velázquez, Marco A; Dömling, Alexander","Scaffolding-induced property modulation of chemical space.","ACS combinatorial science","2020","","","","","10.1021/acscombsci.0c00072","","","1.54184","CuKα","","0.086","0.0667","","","0.1974","0.244","","","","","","1.096","","","","has coordinates","252994","2020-10-21","18:00:00",""
"4517743","23.61","0.0006","8.2626","0.0001","12.5919","0.0003","90","","97.306","0.002","90","","2436.48","0.09","130","2","130","2","","","","","","","","4","P 1 c 1","P -2yc","7","","","","- C58 H46 N10 O6 -","- C58 H46 N10 O6 -","- C116 H92 N20 O12 -","2","1","","Li, Jingyao; Di Lorenzo, Vincenzo; Patil, Pravin; Ruiz Moreno, Angel J.; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Velasco-Velázquez, Marco A; Dömling, Alexander","Scaffolding-induced property modulation of chemical space.","ACS combinatorial science","2020","","","","","10.1021/acscombsci.0c00072","","","1.54184","CuKα","","0.079","0.0629","","","0.1717","0.1821","","","","","","1.048","","","","has coordinates","252995","2020-10-21","18:00:00",""
"4517744","8.3345","0.0003","12.5564","0.0003","38.1656","0.0018","90","","90","","90","","3994.1","0.3","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C23 H19 N5 O2 -","- C23 H19 N5 O2 -","- C184 H152 N40 O16 -","8","1","","Li, Jingyao; Di Lorenzo, Vincenzo; Patil, Pravin; Ruiz Moreno, Angel J.; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Velasco-Velázquez, Marco A; Dömling, Alexander","Scaffolding-induced property modulation of chemical space.","ACS combinatorial science","2020","","","","","10.1021/acscombsci.0c00072","","","0.71073","MoKα","","0.0849","0.0518","","","0.1007","0.1154","","","","","","1.044","","","","has coordinates","252996","2020-10-21","18:00:00",""
"4517745","9.6089","0.0003","10.2089","0.0003","32.7406","0.001","90","","95.922","0.003","90","","3194.59","0.17","293","2","293","2","","","","","","","","4","I 1 2/c 1","-I 2yc","15","","","","- C18 H17 N5 O2 -","- C18 H17 N5 O2 -","- C144 H136 N40 O16 -","8","1","","Li, Jingyao; Di Lorenzo, Vincenzo; Patil, Pravin; Ruiz Moreno, Angel J.; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Velasco-Velázquez, Marco A; Dömling, Alexander","Scaffolding-induced property modulation of chemical space.","ACS combinatorial science","2020","","","","","10.1021/acscombsci.0c00072","","","0.71073","MoKα","","0.0608","0.0459","","","0.1099","0.1217","","","","","","1.031","","","","has coordinates","252997","2020-10-21","18:00:00",""
"4517746","11.3753","0.0005","17.4576","0.0006","11.6713","0.0005","90","","106.119","0.005","90","","2226.63","0.17","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C25 H23 N5 O3 -","- C25 H23 N5 O3 -","- C100 H92 N20 O12 -","4","1","","Li, Jingyao; Di Lorenzo, Vincenzo; Patil, Pravin; Ruiz Moreno, Angel J.; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Velasco-Velázquez, Marco A; Dömling, Alexander","Scaffolding-induced property modulation of chemical space.","ACS combinatorial science","2020","","","","","10.1021/acscombsci.0c00072","","","0.71073","MoKα","","0.0656","0.0464","","","0.1026","0.1166","","","","","","1.043","","","","has coordinates","252998","2020-10-21","18:00:00",""